Crystallography Open Database

Information card for entry 2107978

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Structure parameters

Formula	C42 H67 N O3 S Si
Calculated formula	C42 H67 N O3 S Si
SMILES	[Si]([S-])(Oc1c(cccc1C(C)C)C(C)C)(Oc1c(C(C)C)cccc1C(C)C)Oc1c(cccc1C(C)C)C(C)C.[NH+](CC)(CC)CC
Title of publication	Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates
Authors of publication	Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	763 - 770
a	11.6341 ± 0.0017 Å
b	17.8996 ± 0.0016 Å
c	20.096 ± 0.003 Å
α	90°
β	101.098 ± 0.012°
γ	90°
Cell volume	4106.6 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	0.879
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
186843 (current)	2016-09-30	cif/ hkl/ Adding structures of 2107978, 2107979, 2107980, 2107981, 2107982, 2107983, 2107984, 2107985, 2107986, 2107987, 2107988, 2107989, 2107990, 2107991 via cif-deposit CGI script.	2107978.cif 2107978.hkl