Crystallography Open Database

Information card for entry 4086300

Preview

Coordinates	4086300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 F3 N3 O3
Calculated formula	C21 H12 F3 N3 O3
SMILES	c1(ccc(cc1)F)N1C(=O)N(c2ccc(cc2)F)C(=O)N(C1=O)c1ccc(F)cc1
Title of publication	Synthesis of Bis(NHC)-Based CNC-Pincer Rare-Earth-Metal Amido Complexes and Their Application for the Hydrophosphination of Heterocumulenes
Authors of publication	Gu, Xiaoxia; Zhang, Lijun; Zhu, Xiancui; Wang, Shaowu; Zhou, Shuangliu; Wei, Yun; Zhang, Guangchao; Mu, Xiaolong; Huang, Zeming; Hong, Dongjing; Zhang, Feng
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	18
Pages of publication	4553
a	17.763 ± 0.002 Å
b	16.761 ± 0.002 Å
c	8.151 ± 0.001 Å
α	90°
β	93.21 ± 0.002°
γ	90°
Cell volume	2423 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4086300.cif
160441	2015-10-06	cif/ Adding structures of 4086292, 4086293, 4086294, 4086295, 4086296, 4086297, 4086298, 4086299, 4086300 via cif-deposit CGI script.	4086300.cif