Crystallography Open Database

Information card for entry 4132318

Preview

Coordinates	4132318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H128 B2 K2 Mo2 N12 O22 Si
Calculated formula	C70 H128 B2 K2 Mo2 N12 O22 Si
SMILES	c1(cc(C)n2[BH]3n4c(cc(C)[n]4[Mo]([n]12)([n]1n3c(cc1C)C)(=[Si]=[Mo]12([n]3c(cc(C)n3[BH](n3c(cc(C)[n]13)C)n1[n]2c(cc1C)C)C)(C#[O])C#[O])(C#[O])C#[O])C)C.[K]123456([O](C)CC[O]1CC[O]2C)([O](C)CC[O]3CC[O]4C)[O](C)CC[O]5CC[O]6C.[K]123456([O](C)CC[O]1CC[O]2C)([O](C)CC[O]3CC[O]4C)[O](C)CC[O]5CC[O]6C
Title of publication	Linearly Two-Coordinated Silicon: Transition Metal Complexes with the Functional Groups M≡Si-M and M═Si═M.
Authors of publication	Ghana, Priyabrata; Arz, Marius I.; Chakraborty, Uttam; Schnakenburg, Gregor; Filippou, Alexander C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	23
Pages of publication	7187 - 7198
a	18.5406 ± 0.0005 Å
b	24.8594 ± 0.0006 Å
c	19.5832 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	9026.1 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
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	0.0611
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	0.83
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
242305 (current)	2019-11-26	cif/ Adding structures of 4132313, 4132314, 4132315, 4132316, 4132317, 4132318, 4132319 via cif-deposit CGI script.	4132318.cif