Crystallography Open Database

Information card for entry 1570749

Preview

Coordinates	1570749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121.5 H179.5 B Cl10.5 Cu29 F4 P4 S12
Calculated formula	C121.5 H179.5 B Cl10.5 Cu29 F4 P4 S12
SMILES	CC([S]123[Cu]456789%10%11%12[Cu]%13%14%15%16%17%18%19%20%21%22[Cu]%23%24%25%26%27%28%29%30[Cu]%31%32%33%34%35%36%37%38[Cu]%39%40%41%42%43%44%45%46%47[Cu]%48%49%50%51%52%53%54%55[Cu]%56%57%58%59%604%13([Cu]4%13%61%14%31%39([Cu]%14%31%39%62%56[S]4([Cu]4%56%18%61([S]%18%16([Cu]%16%61%15%25[Cu]%1517([Cu]17%25%63%64%65%666%23[Cu]6%23%67%68%695%48([Cu]5%48%701[Cu]1%71%72([S]%73%74([Cu]%75%33([S]%34([Cu]%33%34%24%32[Cl]4[Cu]%56%18%33([P](c4ccccc4)(c4ccccc4)c4ccccc4)[S]%28%61%34C(C)(C)C)C(C)(C)C)[Cu]4%18%27%36%63%72%73([Cu]%249%17%26%35%42%50%59%13%25%67([Cu]9%43%51%68%714([Cu]4%13%40([S]19(C(C)(C)C)[Cu]%744([P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cl]%75%13)[S]%41(C(C)(C)C)[Cu]%44%52%39([S]1%53([Cu]4%49%57([Cu]286([S]%235([Cu]3([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]%157%48C(C)(C)C)C(C)(C)C)[Cl]4)[S]%58%14(C(C)(C)C)[Cu]%311[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C)[Cl]%62)([H]%45%18%24)([H]%54%69)[H]%47%55)[H]%11%20%29%65)[H]%30%66)C(C)(C)C)[Cl]%70)[H]%10%64)[Cl]%16)C(C)(C)C)[H]%19%37)C(C)(C)C)([H]%38%46)[H]%22%60)[H]%12%21)(C)C.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.ClC(Cl)Cl
Title of publication	A thiolated copper-hydride nanocluster with chloride bridging as a catalyst for carbonylative C-N coupling of aryl amines under mild conditions: a combined experimental and theoretical study.
Authors of publication	Das, Anish Kumar; Biswas, Sourav; Pal, Amit; Manna, Surya Sekhar; Sardar, Avirup; Mondal, Pradip Kumar; Sahoo, Basudev; Pathak, Biswarup; Mandal, Sukhendu
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	7
Pages of publication	3583 - 3590
a	24.596 ± 0.005 Å
b	28.305 ± 0.006 Å
c	29.247 ± 0.006 Å
α	64.888 ± 0.008°
β	81.085 ± 0.009°
γ	81.878 ± 0.009°
Cell volume	18149 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3605
Residual factor for significantly intense reflections	0.1233
Weighted residual factors for significantly intense reflections	0.2983
Weighted residual factors for all reflections included in the refinement	0.4415
Goodness-of-fit parameter for all reflections included in the refinement	0.912
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1570749.cif
291005	2024-04-05	cif/ Updating files of 1570749 Original log message: Adding full bibliography for 1570749.cif.	1570749.cif
288994	2024-01-10	cif/ Adding structures of 1570749 via cif-deposit CGI script.	1570749.cif