Crystallography Open Database

Information card for entry 1550482

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Coordinates	1550482.cif
Structure factors	1550482.hkl
Original IUCr paper	HTML

Structure parameters

Common name	FeIIITpivPP1-PhyIm2-Triflate
Chemical name	Bis(1-phenylimidazole)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphinato]iron(III) trifluoromethanesulfonate chlorobenzene disolvate
Formula	C95 H90 Cl2 F3 Fe N12 O7 S
Calculated formula	C95 H90 Cl2 F3 Fe N12 O7 S
SMILES	[Fe]123([n]4c5=C(c6c(NC(=O)C(C)(C)C)cccc6)c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c1c(NC(=O)C(C)(C)C)cccc1)c4cc5)cc2)c1c(NC(=O)C(C)(C)C)cccc1)c1c(NC(=O)C(C)(C)C)cccc1)([n]1cn(cc1)c1ccccc1)[n]1cn(c2ccccc2)cc1.Clc1ccccc1.Clc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Bis(1-phenylimidazole)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphinato]iron(III) trifluoromethanesulfonate chlorobenzene disolvate
Authors of publication	Li, Jianfeng; Oliver, Allen G.; Scheidt, W. Robert
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	1
Pages of publication	x190015
a	12.2257 ± 0.0004 Å
b	19.3422 ± 0.0008 Å
c	19.5199 ± 0.0008 Å
α	88.061 ± 0.002°
β	72.058 ± 0.002°
γ	77.104 ± 0.002°
Cell volume	4277.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213120 (current)	2019-01-16	cif/ hkl/ Adding structures of 1550482 via cif-deposit CGI script.	1550482.cif 1550482.hkl