Crystallography Open Database

Information card for entry 4329483

Preview

Coordinates	4329483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H28 N3 O4 Re
Calculated formula	C47 H28 N3 O4 Re
SMILES	[Re]12([n]3c4ccc3=C(c3ccccc3)c3n1c(cc3)C(c1ccccc1)=c1[n]2c(cc1)C(c1ccccc1)=c1oc(cc1)=C4c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Rhenium(I) Tricarbonyl Complexes of 5,10,15,20-Tetraphenyl-21-thia and 21-Oxaporphyrins
Authors of publication	Avijit Ghosh; Mangalampalli Ravikanth
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6700 - 6709
a	10.7182 ± 0.0008 Å
b	11.3376 ± 0.0009 Å
c	14.8474 ± 0.001 Å
α	88.948 ± 0.006°
β	88.412 ± 0.006°
γ	84.456 ± 0.007°
Cell volume	1794.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2398
Weighted residual factors for all reflections included in the refinement	0.252
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329483.cif
78540	2013-04-02	cif/ Adding structures of 4329483 via cif-deposit CGI script.	4329483.cif