Crystallography Open Database

Information card for entry 7220985

7220984 << 7220985 >> 7220986

Preview

Coordinates	7220985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 Fe
Calculated formula	C34 H22 Fe
SMILES	[Fe]12345678([c]9(c%10cccc(C#Cc%11ccc%12ccc%13cccc%14ccc%11c%12c%13%14)c%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Synergistic effect of donors on tetracyanobutadine (TCBD) substituted ferrocenyl pyrenes
Authors of publication	Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.; Misra, Rajneesh
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	71
Pages of publication	57692
a	7.7281 ± 0.0002 Å
b	10.2249 ± 0.0003 Å
c	29.6634 ± 0.0012 Å
α	90°
β	90.696 ± 0.003°
γ	90°
Cell volume	2343.8 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220985.cif
139944	2015-07-03	cif/ Adding structures of 7220985 via cif-deposit CGI script.	7220985.cif