Crystallography Open Database

Information card for entry 1571394

Preview

Coordinates	1571394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H90 Si
Calculated formula	C56 H90 Si
SMILES	[Si@@H]1(c2c3[C@@](CC(c3cc3C(CC(c23)(CC)CC)(CC)CC)(CC)CC)([C@@H]1C)CC)c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC.[Si@H]1(c2c3[C@](CC(c3cc3C(CC(c23)(CC)CC)(CC)CC)(CC)CC)([C@H]1C)CC)c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC
Title of publication	Approach to the “Missing” Diarylsilylene: Formation, Characterization, and Intramolecular C–H Bond Activation of Blue Diarylsilylenes with Bulky Rind Groups
Authors of publication	Mochihara, Kazuki; Morimoto, Tatsuto; Ota, Kei; Marumoto, Shinsuke; Hashizume, Daisuke; Matsuo, Tsukasa
Journal of publication	International Journal of Molecular Sciences
Year of publication	2024
Journal volume	25
Journal issue	7
Pages of publication	3761
a	10.1298 ± 0.0006 Å
b	10.14 ± 0.0006 Å
c	24.4558 ± 0.0013 Å
α	84.557 ± 0.005°
β	85.566 ± 0.005°
γ	78.612 ± 0.005°
Cell volume	2447 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1496
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
291085 (current)	2024-04-05	cif/ Adding structures of 1571394 via cif-deposit CGI script.	1571394.cif