Crystallography Open Database

Information card for entry 7111593

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Coordinates	7111593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H25 F5 Fe N2
Calculated formula	C31 H25 F5 Fe N2
SMILES	[cH]12[cH]3[cH]4[cH]5[c]61C(c1ccc(C(=C7C=CC(=N7)C([c]78[cH]9[cH]%10[cH]%11[cH]7[Fe]2345689%10%11)(C)C)c2c(c(c(c(c2F)F)F)F)F)[nH]1)(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	11.182 ± 0.0002 Å
b	10.4371 ± 0.0002 Å
c	21.7536 ± 0.0004 Å
α	90°
β	90.469 ± 0.001°
γ	90°
Cell volume	2538.73 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7111593.cif
96692	2014-01-29	cif/ Adding structures of 7111593, 7111594, 7111595, 7111596, 7111597 via cif-deposit CGI script.	7111593.cif