Crystallography Open Database

Information card for entry 1508895

Preview

Coordinates	1508895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H49 Cl7 Fe N6 O6
Calculated formula	C57 H49 Cl7 Fe N6 O6
SMILES	[Fe]123(Cl)[n]4c5=C(c6[n]3c(=C3c7n2c(C(c2[n]1c(=C(c4cc5)c1c(OCCCOc4c3cc(cc4)C(C)(C)C)ccc(c1)C(C)(C)C)cc2)c1ccc(N(=O)=O)cc1)cc7)cc6)c1ccc(N(=O)=O)cc1.ClC(Cl)Cl.ClC(Cl)Cl
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	12.29 ± 0.0014 Å
b	14.996 ± 0.0016 Å
c	16.269 ± 0.002 Å
α	98.514 ± 0.008°
β	106.348 ± 0.01°
γ	99.374 ± 0.009°
Cell volume	2778.6 ± 0.6 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	0.0821
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2266
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1508895.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508895.cif
74043	2013-02-21	cif/ Adding structures of 1508895 via cif-deposit CGI script.	1508895.cif