Crystallography Open Database

Information card for entry 4023515

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Coordinates	4023515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27.02 N6 O10
Calculated formula	C28 H27.022 N6 O10
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	19.5654 ± 0.0006 Å
b	7.7672 ± 0.0004 Å
c	19.9017 ± 0.0006 Å
α	90°
β	92.6734 ± 0.0013°
γ	90°
Cell volume	3021.1 ± 0.2 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for all reflections	0.0672
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	0.9429
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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