Crystallography Open Database

Information card for entry 4330965

Preview

Coordinates	4330965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 N O5 Re
Calculated formula	C15 H10 N O5 Re
SMILES	[Re]1(OC2=CC=CC=CC2=[O]1)(C#[O])([n]1ccccc1)(C#[O])C#[O]
Title of publication	Coordinated Aqua vs Methanol Substitution Kinetics in fac-Re(I) Tricarbonyl Tropolonato Complexes
Authors of publication	Marietjie Schutte; Andreas Roodt; Hendrik G. Visser
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11996 - 12006
a	16.349 ± 0.005 Å
b	6.89 ± 0.005 Å
c	14.239 ± 0.005 Å
α	90 ± 0.005°
β	114.39 ± 0.005°
γ	90 ± 0.005°
Cell volume	1460.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0406
Weighted residual factors for all reflections included in the refinement	0.0438
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179412 (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 4/33/09.	4330965.cif
80425	2013-04-07	cif/ Adding structures of 4330965 via cif-deposit CGI script.	4330965.cif