Crystallography Open Database

Information card for entry 4334992

Preview

Coordinates	4334992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H56 N9 O P2 Re
Calculated formula	C63 H56 N9 O P2 Re
SMILES	[Re](#N)([n]1ccc(N(C)C)cc1)(C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.N#CC.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	11.017 ± 0.002 Å
b	11.119 ± 0.002 Å
c	24.848 ± 0.004 Å
α	80.171 ± 0.007°
β	80.257 ± 0.006°
γ	76.629 ± 0.006°
Cell volume	2891 ± 0.9 Å³
Cell temperature	170.2 K
Ambient diffraction temperature	170.2 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	0.0996
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4334992.cif
100895	2014-02-10	cif/ Adding structures of 4334992 via cif-deposit CGI script.	4334992.cif