Crystallography Open Database

Information card for entry 1508898

Preview

Coordinates	1508898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H52 Cl Fe N6 O6
Calculated formula	C58 H52 Cl Fe N6 O6
SMILES	[Fe]123(Cl)[n]4c5=C(c6n3c(C3=c7[n]2c(C(=c2n1c(=C(c4cc5)c1cc(ccc1OCCCCCCOc1ccc(cc31)C(C)(C)C)C(C)(C)C)cc2)c1ccc(N(=O)=O)cc1)cc7)cc6)c1ccc(N(=O)=O)cc1
Title of publication	Conversion of Electron Configuration of Iron Ion through Core Contraction of Porphyrin: Implications for Heme Distortion.
Authors of publication	Zhou, Zaichun; Liu, Qiuhua; Yan, Ziqiang; Long, Ge; Zhang, Xi; Cao, Chenzhong; Jiang, Rongqing
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	606 - 609
a	15.749 ± 0.002 Å
b	15.991 ± 0.002 Å
c	16.15 ± 0.003 Å
α	61.74 ± 0.02°
β	63.39 ± 0.02°
γ	62.81 ± 0.03°
Cell volume	3044.2 ± 1.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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 all reflections	0.0607
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508898.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508898.cif
74046	2013-02-21	cif/ Adding structures of 1508898 via cif-deposit CGI script.	1508898.cif