Crystallography Open Database

Information card for entry 7053358

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Coordinates	7053358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H41 N O3
Calculated formula	C45 H41 N O3
Title of publication	Synthesis and structures of crystalline solvates formed of pyridinium N-phenoxide (Reichardt's-type) betaine dyes and alcohols
Authors of publication	Kurjatschij, Sandra; Seichter, Wilhelm; Weber, Edwin
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	7
Pages of publication	1465
a	10.8713 ± 0.0002 Å
b	16.8352 ± 0.0004 Å
c	18.9751 ± 0.0004 Å
α	90°
β	92.713 ± 0.001°
γ	90°
Cell volume	3468.94 ± 0.13 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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