Crystallography Open Database

Information card for entry 4077178

Preview

Coordinates	4077178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Mn O4
Calculated formula	C21 H15 Mn O4
SMILES	[Mn]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45C(O)(c1ccccc1)c1ccccc1
Title of publication	Structure and Bonding Properties of the Complex (η5-Diphenylfulvene)Mn(CO)3+
Authors of publication	Volland, Martin A. O.; Kudis, Steffen; Helmchen, Günter; Hyla-Kryspin, Isabella; Rominger, Frank; Gleiter, Rolf
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	1
Pages of publication	227
a	19.8003 ± 0.0003 Å
b	7.0936 ± 0.0001 Å
c	27.0656 ± 0.0002 Å
α	90°
β	109.317 ± 0.001°
γ	90°
Cell volume	3587.5 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178660 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/71.	4077178.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077178.cif
54244	2012-04-24	cif/ Adding structures of 4077177, 4077178 via cif-deposit CGI script.	4077178.cif