Crystallography Open Database

Information card for entry 1531311

Preview

Coordinates	1531311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H79 B N3 O2 Sc Si
Calculated formula	C60 H79 B N3 O2 Sc Si
SMILES	[Sc]123456(N(c7ccccc7)[Si]([c]73[c]4([c]5([c]6([c]17C)C)C)C)(C)C)([O]=C2B1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[O]1CCCC1.c1ccccc1.c1ccccc1
Title of publication	Isolation, structure and reactivity of a scandium boryl oxycarbene complex
Authors of publication	Wang, Baoli; Kang, Xiaohui; Nishiura, Masayoshi; Luo, Yi; Hou, Zhaomin
Journal of publication	Chem. Sci.
Year of publication	2015
a	12.489 ± 0.003 Å
b	12.502 ± 0.003 Å
c	20.618 ± 0.005 Å
α	84.375 ± 0.004°
β	75.312 ± 0.004°
γ	65.747 ± 0.004°
Cell volume	2839.1 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1531311.cif
156709	2015-09-17	cif/ Adding structures of 1531311, 1531312, 1531313, 1531314, 1531315 via cif-deposit CGI script.	1531311.cif