Crystallography Open Database

Information card for entry 4126807

Preview

Structure parameters

Formula	C34 H60 Cl3 N Si4
Calculated formula	C34 H60 Cl3 N Si4
SMILES	[Si]1([Si](Cl)(Cl)c2c(cc(cc2C(C)C)C(C)C)C(C)C)(N(CCC1([Si](C)(C)C)[Si](C)(C)C)C12CC3CC(C2)CC(C1)C3)Cl
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	15.3152 ± 0.0007 Å
b	21.6095 ± 0.0011 Å
c	23.3982 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7743.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0912
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4126807.cif
204023	2017-12-07	cif/ Adding structures of 4126804, 4126805, 4126806, 4126807 via cif-deposit CGI script.	4126807.cif