Crystallography Open Database

Information card for entry 1552856

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Structure parameters

Formula	C38 H36 N4 O12 Rh2 S2
Calculated formula	C38 H36 N4 O12 Rh2 S2
SMILES	c1(ccccc1)S(=O)(=O)N1c2cccc3c2[n](ccc3)[Rh]231([O]=C(C)O[Rh]13(N(c3cccc4c3[n]1ccc4)S(=O)(=O)c1ccccc1)([O]=C(O2)C)[O]=C(O)C)[O]=C(O)C
Title of publication	Rh(ii)-catalyzed branch-selective C-H alkylation of aryl sulfonamides with vinylsilanes.
Authors of publication	Rej, Supriya; Chatani, Naoto
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	2
Pages of publication	389 - 395
a	17.4067 ± 0.001 Å
b	10.6112 ± 0.001 Å
c	22.164 ± 0.002 Å
α	90°
β	98.333 ± 0.007°
γ	90°
Cell volume	4050.6 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2399
Weighted residual factors for all reflections included in the refinement	0.2618
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552856.cif
250224	2020-04-05	cif/ Updating files of 1552855, 1552856 Original log message: Adding full bibliography for 1552855--1552856.cif.	1552856.cif
247642	2020-02-04	cif/ Updating files of 1552855, 1552856 Original log message: Adding full bibliography for 1552855--1552856.cif.	1552856.cif
227514	2019-11-12	cif/ Adding structures of 1552855, 1552856 via cif-deposit CGI script.	1552856.cif