Crystallography Open Database

Information card for entry 2241480

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Structure parameters

Chemical name	2-Bromo-3-dimethylamino-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',4-pentamethyl-4-(trimethylsilyloxy)pent-2-eneamidinium bromide
Formula	C15 H33 Br2 N3 O Si
Calculated formula	C15 H33 Br2 N3 O Si
SMILES	[Br-].BrC(=C(N(C)C)\C(C)(C)O[Si](C)(C)C)\C(=[N+](C)C)N(C)C
Title of publication	Crystal structure of 2-bromo-3-dimethylamino-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',4-pentamethyl-4-(trimethylsilyloxy)pent-2-eneamidinium bromide
Authors of publication	Tiritiris, Ioannis; Kress, Ralf; Kantlehner, Willi
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o1061 - o1062
a	13.3524 ± 0.0005 Å
b	11.3802 ± 0.0003 Å
c	27.4261 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4167.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241480.cif
174729	2016-01-22	cif/ Adding structures of 2241480 via cif-deposit CGI script.	2241480.cif