Crystallography Open Database

Information card for entry 4127046

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Structure parameters

Formula	C54 H68 Si6
Calculated formula	C54 H68 Si6
SMILES	[SiH]1([Si]2([Si]3([Si]1([Si]2([SiH]3c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C
Title of publication	Isolation of R6Si6 Dianion, a Bridged Tricyclic Isomer of Dianionic Hexasilabenzene.
Authors of publication	Li, Yang; Li, Jianfeng; Zhang, Jianying; Song, Haibin; Cui, Chunming
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	12.508 ± 0.004 Å
b	13.417 ± 0.004 Å
c	16.765 ± 0.004 Å
α	93.629 ± 0.004°
β	91.851 ± 0.004°
γ	116.42 ± 0.007°
Cell volume	2508.8 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.2078
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127046.cif
205331	2018-01-18	cif/ Adding structures of 4127046 via cif-deposit CGI script.	4127046.cif