Crystallography Open Database

Information card for entry 4023514

Preview

Coordinates	4023514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.6 H35.2 N6.4 O5.6
Calculated formula	C29.6 H35.2 N6.4 O5.6
Title of publication	Probing Molecular Recognition in the Solid-State by Use of an Enolizable Chromophoric Barbituric Acid
Authors of publication	Ina Bolz; Chulsoon Moon; Volker Enkelmann; Gunther Brunklaus; Stefan Spange
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	4783 - 4793
a	8.984 ± 0.0005 Å
b	17.4356 ± 0.0007 Å
c	23.5112 ± 0.0008 Å
α	90°
β	97.3302 ± 0.0013°
γ	90°
Cell volume	3652.7 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.1522
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for all reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0147
Weighted residual factors for all reflections included in the refinement	0.0147
Goodness-of-fit parameter for all reflections included in the refinement	1.1834
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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