Crystallography Open Database

Information card for entry 4126804

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Structure parameters

Formula	C42 H74 B N Si4
Calculated formula	C42 H74 B N Si4
Title of publication	A Stable Push-Pull Disilene: Substantial Donor-Acceptor Interactions through the Si=Si Double Bond.
Authors of publication	Kosai, Tomoyuki; Iwamoto, Takeaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	14.9159 ± 0.0006 Å
b	17.9452 ± 0.0008 Å
c	16.0708 ± 0.0007 Å
α	90°
β	98.353 ± 0.001°
γ	90°
Cell volume	4256 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0563
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
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.	4126804.cif
204023	2017-12-07	cif/ Adding structures of 4126804, 4126805, 4126806, 4126807 via cif-deposit CGI script.	4126804.cif