Crystallography Open Database

Information card for entry 4346555

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Structure parameters

Common name	[BMPyr]2S3
Chemical name	Bis(N-butyl-N-methylpyrrolidinium)-triselenide
Formula	C36 H80 N4 Se6
Calculated formula	C36 H80 N4 Se6
Title of publication	Synthesis of organic (trimethylsilyl)chalcogenolate salts Cat[TMS-E] (E = S, Se, Te): the methylcarbonate anion as a desilylating agent.
Authors of publication	Finger, Lars H.; Scheibe, Benjamin; Sundermeyer, Jörg
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	19
Pages of publication	9568 - 9575
a	14.0988 ± 0.0008 Å
b	24.8538 ± 0.0012 Å
c	14.4105 ± 0.0008 Å
α	90°
β	116.435 ± 0.002°
γ	90°
Cell volume	4521.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4346555.cif
231834	2019-11-23	cif/ Adding structures of 4346552, 4346553, 4346554, 4346555, 4346556 via cif-deposit CGI script.	4346555.cif