Crystallography Open Database

Information card for entry 4336562

Preview

Coordinates	4336562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H76 Fe N8
Calculated formula	C82 H76 Fe N8
SMILES	c12C(=c3n4c(=C(c5ccc6=C(c7c(cc(cc7C)C)C)c7n8[Fe]4([n]2c(=C(c8cc7)c2c(cc(cc2C)C)C)cc1)([n]56)([n]1cn(cc1)C)[n]1cn(cc1)C)c1c(C)cc(cc1C)C)cc3)c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Studies of Iron(III) Porphyrinates Containing Silanethiolate Ligands
Authors of publication	Daniel J. Meininger; Jonathan D. Caranto; Hadi D. Arman; Zachary J. Tonzetich
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12468 - 12476
a	23.0929 ± 0.0016 Å
b	14.8314 ± 0.001 Å
c	19.2077 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6578.6 ± 0.7 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179468 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336562.cif
102567	2014-02-21	cif/ Adding structures of 4336562 via cif-deposit CGI script.	4336562.cif