Crystallography Open Database

Information card for entry 4334998

Preview

Coordinates	4334998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H47 N7 O3 P2 Re
Calculated formula	C62 H47 N7 O3 P2 Re
SMILES	[Re](#N)([n]1ccc(cc1)c1ccncc1)(C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
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	14.0874 ± 0.0003 Å
b	22.19 ± 0.0007 Å
c	18.1072 ± 0.0005 Å
α	90°
β	105.886 ± 0.0007°
γ	90°
Cell volume	5444.1 ± 0.3 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4334998.cif
100901	2014-02-10	cif/ Adding structures of 4334998 via cif-deposit CGI script.	4334998.cif