Crystallography Open Database

Information card for entry 4026058

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Structure parameters

Formula	C10 H14 F12 N2 O2
Calculated formula	C10 H14 F12 N2 O2
Title of publication	Influence of the Structure of Polyfluorinated Alcohols on Brønsted Acidity/Hydrogen-Bond Donor Ability and Consequences on the Promoter Effect
Authors of publication	Daniela Vuluga; Julien Legros; Benoit Crousse; Alexandra M. Z. Slawin; Christian Laurence; Pierre Nicolet; Danièle Bonnet-Delpon
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1126 - 1133
a	5.121 ± 0.002 Å
b	12.152 ± 0.006 Å
c	12.407 ± 0.006 Å
α	93.69 ± 0.02°
β	94.64 ± 0.02°
γ	96.93 ± 0.02°
Cell volume	761.8 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1191
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.1896
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026058.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026058.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026058.cif
37468	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026058 via cif-deposit CGI script.	4026058.cif