Crystallography Open Database

Information card for entry 4334997

Preview

Coordinates	4334997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H49 N6 O2 P2 Re
Calculated formula	C64 H49 N6 O2 P2 Re
SMILES	[Re](#N)([n]1cccc(c1)C(=O)c1ccccc1)(C#N)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.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	14.2377 ± 0.0003 Å
b	14.7409 ± 0.0002 Å
c	15.8576 ± 0.0005 Å
α	108.516 ± 0.0006°
β	99.8394 ± 0.0006°
γ	114.972 ± 0.0006°
Cell volume	2674.75 ± 0.11 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	0.0351
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	4334997.cif
100900	2014-02-10	cif/ Adding structures of 4334997 via cif-deposit CGI script.	4334997.cif