Crystallography Open Database

Information card for entry 7018263

Preview

Coordinates	7018263.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Corrphycene
Formula	C42 H54 Cl Fe N6 O4
Calculated formula	C42 H54 Cl Fe N6 O4
SMILES	[Fe]123(n4c5c(c(c4c4[n]1c(c(c4C)CC)=Cc1n2c(c(c1C)CC)C=Cc1[n]3c(c(c1CC)C)=C5)C)CC)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Unusual electronic structure of bis-isocyanide complexes of iron(iii) porphyrinoids.
Authors of publication	Ohgo, Yoshiki; Neya, Saburo; Hashizume, Daisuke; Ozeki, Tomoji; Nakamura, Mikio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	11
Pages of publication	3126 - 3129
a	44.698 ± 0.008 Å
b	43.079 ± 0.007 Å
c	8.486 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	16340 ± 4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.68878 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179886 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/82.	7018263.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018263.cif
37702	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7018263, 7018264 via cif-deposit CGI script.	7018263.cif