Crystallography Open Database

Information card for entry 4311292

Preview

Coordinates	4311292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H38 Br Fe N3
Calculated formula	C53 H38 Br Fe N3
SMILES	Br[Fe]12[n]3c4ccc3C(=c3n1c(cc3)=C(c1[n]2c(cc1)=C(c1cc(ccc1)C=4c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C
Title of publication	Iron and Copper Complexes of Tetraphenyl-m-benziporphyrin: Reactivity of the Internal C-H Bond
Authors of publication	Chen-Hsiung Hung; Fei-Chien Chang; Cheng-Yu Lin; Krystyna Rachlewicz; Marcin Stępień; Lechosław Latos-Grażyński; Gene-Hsiang Lee; Shie-Ming Peng
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4118 - 4120
a	11.0498 ± 0.0013 Å
b	11.5449 ± 0.0013 Å
c	16.5738 ± 0.0019 Å
α	78.544 ± 0.002°
β	79.527 ± 0.002°
γ	77.699 ± 0.002°
Cell volume	2003 ± 0.4 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	0.0878
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
179151 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12.	4311292.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311292.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311292.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311292.cif
2787	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311292 via cif-deposit CGI script.	4311292.cif