Crystallography Open Database

Information card for entry 2107979

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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	11.6463 ± 0.0011 Å
b	17.9257 ± 0.0012 Å
c	20.11 ± 0.003 Å
α	90°
β	101.06 ± 0.009°
γ	90°
Cell volume	4120.3 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0493
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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.	2107979.cif 2107979.hkl