Crystallography Open Database

Information card for entry 7111595

Preview

Coordinates	7111595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H50 F10 Fe2 N4
Calculated formula	C62 H50 F10 Fe2 N4
SMILES	[c]123[cH]4[Fe]56789%103([cH]1[cH]9[cH]4%10)[c]1([cH]8[cH]7[cH]6[cH]51)C(c1nc(=C(c3[nH]c(C([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[c]5([cH]%11[cH]%10[cH]9[cH]45)C(c4nc(=C(c5[nH]c(C2(C)C)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)(C)C)(C)C)cc3)c2c(F)c(F)c(F)c(F)c2F)cc1)(C)C
Title of publication	Calix[n]metallocenyl[m]phyrins (n = 1, 2 and m = 2, 4): aryl vs. alkyl
Authors of publication	Ramakrishnan, S.; Anju, K. S.; Thomas, Ajesh P.; Suresh, E.; Srinivasan, A.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4746 - 4748
a	11.0784 ± 0.0017 Å
b	11.4123 ± 0.0017 Å
c	12.3519 ± 0.0019 Å
α	117.468 ± 0.002°
β	99.411 ± 0.002°
γ	106.469 ± 0.002°
Cell volume	1246.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
180229 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111595.cif
96692	2014-01-29	cif/ Adding structures of 7111593, 7111594, 7111595, 7111596, 7111597 via cif-deposit CGI script.	7111595.cif