Crystallography Open Database

Information card for entry 7051974

7051973 << 7051974 >> 7051975

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Coordinates	7051974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 N12 O
Calculated formula	C40 H40 N12 O
Title of publication	A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles
Authors of publication	Sanz, Dionisia; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, José; Thiel, Werner R.; Rüffer, Tobias
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	12
Pages of publication	2225
a	15.3449 ± 0.0019 Å
b	9.6588 ± 0.0012 Å
c	26.538 ± 0.003 Å
α	90°
β	106.19 ± 0.002°
γ	90°
Cell volume	3777.3 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.2399
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	0.801
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180073 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/19.	7051974.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051974.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051974.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7051974.cif