Crystallography Open Database

Information card for entry 4064266

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Coordinates	4064266.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis-3,4-dicymantrenyl-1,1,2,2,3,4,-hexafluorocyclobutane
Formula	C20 H8 F6 Mn2 O6
Calculated formula	C20 H8 F6 Mn2 O6
SMILES	[Mn]1234(C#[O])([cH]5[cH]4[c]2([cH]1[cH]35)[C@]1(F)[C@@](F)(C(F)(F)C1(F)F)[c]12[Mn]345(C#[O])(C#[O])([cH]1[cH]5[cH]3[cH]24)C#[O])(C#[O])C#[O]
Title of publication	Cymantrene- and Ferrocene-Based Complexes with Perfluorinated Bridging Moieties
Authors of publication	Roemer, Max; Schmiel, Peter; Lentz, Dieter
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	7
Pages of publication	2063
a	11.975 ± 0.003 Å
b	13.009 ± 0.004 Å
c	14.511 ± 0.004 Å
α	90°
β	113.393 ± 0.013°
γ	90°
Cell volume	2074.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.07
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4064266.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064266.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064266.cif
32834	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064266 via cif-deposit CGI script.	4064266.cif