Crystallography Open Database

Information card for entry 2311899

2311898 << 2311899 >> 2311900

Preview

Coordinates	2311899.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ferrocenecarboxylic anhydride
Formula	C22 H18 Fe2 O3
Calculated formula	C22 H18 Fe2 O3
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)OC(=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Ferrocenecarboxylic anhydride: identification of a new polymorph.
Authors of publication	Tazi, Mehdi; Roisnel, Thierry; Mongin, Florence; Erb, William
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	760 - 766
a	5.9758 ± 0.0005 Å
b	36.456 ± 0.003 Å
c	24.363 ± 0.002 Å
α	90°
β	91.997 ± 0.003°
γ	90°
Cell volume	5304.3 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
246158 (current)	2019-12-26	cif/ Adding structures of 2311899 via cif-deposit CGI script.	2311899.cif