Crystallography Open Database

Information card for entry 1508896

Preview

Coordinates	1508896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 Cl Fe N6 O6
Calculated formula	C56 H48 Cl Fe N6 O6
SMILES	[Fe]123(Cl)n4c5=C(c6[n]3c(=C3c7n2c(C(=c2[n]1c(C(=c4cc5)c1c(OCCCCOc4c3cc(cc4)C(C)(C)C)ccc(c1)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	14.527 ± 0.0013 Å
b	30.638 ± 0.003 Å
c	12.3382 ± 0.001 Å
α	90°
β	97.26 ± 0.006°
γ	90°
Cell volume	5447.4 ± 0.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0845
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.2143
Weighted residual factors for all reflections included in the refinement	0.2285
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1508896.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508896.cif
74044	2013-02-21	cif/ Adding structures of 1508896 via cif-deposit CGI script.	1508896.cif