Crystallography Open Database

Information card for entry 2107991

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Structure parameters

Formula	C41 H57 N O3 S Si
Calculated formula	C41 H57 N O3 S Si
SMILES	c1(c(cccc1C(C)C)C(C)C)O[Si](Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)[S-].c1cccc[nH+]1
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	13.5393 ± 0.0017 Å
b	16.4475 ± 0.0016 Å
c	19.021 ± 0.002 Å
α	90°
β	107.159 ± 0.009°
γ	90°
Cell volume	4047.2 ± 0.8 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	6
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	0.128
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2107991.cif 2107991.hkl
186843	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.	2107991.cif 2107991.hkl