Crystallography Open Database

Information card for entry 7711990

7711989 << 7711990 >> 7711991

Preview

Coordinates	7711990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H37 Cl Cu N2 P2 S
Calculated formula	C42 H37 Cl Cu N2 P2 S
SMILES	c1(nc(cc(C)n1)C)S[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
Title of publication	Molecular precursor-mediated facile synthesis of phase pure metal-rich digenite (Cu<sub>1.8</sub>S) nanocrystals: an efficient anode for lithium-ion batteries.
Authors of publication	Karmakar, Gourab; Tyagi, Adish; Halankar, Kruti K.; Nigam, Sandeep; Mandal, B. P.; Wadawale, A. P.; Kedarnath, G.; Debnath, Anil K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	5
Pages of publication	1461 - 1475
a	9.853 ± 0.0014 Å
b	17.864 ± 0.002 Å
c	22.08 ± 0.003 Å
α	90°
β	100.94 ± 0.012°
γ	90°
Cell volume	3815.8 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2028
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283258 (current)	2023-05-05	cif/ Updating files of 7711990 Original log message: Adding full bibliography for 7711990.cif.	7711990.cif
279959	2022-12-21	cif/ Adding structures of 7711990 via cif-deposit CGI script.	7711990.cif