Crystallography Open Database

Information card for entry 4334996

Preview

Coordinates	4334996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H50 N7 O P2 Re
Calculated formula	C62 H50 N7 O P2 Re
SMILES	C(#N)[Re](#N)(C#N)(C#N)C#N.c1ccccn1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.n1ccccc1.O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
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	17.3282 ± 0.0006 Å
b	23.0629 ± 0.0006 Å
c	13.5233 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5404.4 ± 0.3 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	0.848
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
179452 (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 4/33/49.	4334996.cif
100899	2014-02-10	cif/ Adding structures of 4334996 via cif-deposit CGI script.	4334996.cif