Crystallography Open Database

Information card for entry 4335001

Preview

Coordinates	4335001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H52 N7 O P2 Re
Calculated formula	C66 H52 N7 O P2 Re
SMILES	[Re](#N)([n]1ccc(cc1)C(=O)c1ccccc1)(C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
Title of publication	Excited-State Characteristics of Tetracyanidonitridorhenium(V) and -technetium(V) Complexes with N-Heteroaromatic Ligands
Authors of publication	Hayato Ikeda; Akitaka Ito; Eri Sakuda; Noboru Kitamura; Tsutomu Takayama; Tsutomu Sekine; Atsushi Shinohara; Takashi Yoshimura
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6319 - 6327
a	12.8223 ± 0.0003 Å
b	14.4774 ± 0.0003 Å
c	18.3372 ± 0.0005 Å
α	68.6593 ± 0.0006°
β	81.9011 ± 0.0008°
γ	62.2832 ± 0.0007°
Cell volume	2805.13 ± 0.12 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179453 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50.	4335001.cif
100905	2014-02-10	cif/ Adding structures of 4335001 via cif-deposit CGI script.	4335001.cif