Crystallography Open Database

Information card for entry 1543614

Preview

Coordinates	1543614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Fe O4
Calculated formula	C24 H18 Fe O4
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)Oc1ccccc1)[cH]1[cH]8[cH]7[cH]6[c]51C(=O)Oc1ccccc1
Title of publication	1,1''Bis'(n'benzotriazolyl) ferrocenecarboxamide: Precursor for synthesis of 1,1''bis'ferrocenoyl esters and thioesters
Authors of publication	Didem Ardali; Kamuran Gorgun; Deniz Hur
Journal of publication	Inorganica Chimica Acta
Year of publication	2014
Pages of publication	353 - 359
a	10.3386 ± 0.0001 Å
b	10.8828 ± 0.0001 Å
c	16.3217 ± 0.0002 Å
α	90°
β	94.219 ± 0.001°
γ	90°
Cell volume	1831.43 ± 0.03 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	4
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	0.0352
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
211137 (current)	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	1543614.cif
184231	2016-07-05	cif/ Adding structures of 1543614 via cif-deposit CGI script.	1543614.cif