Crystallography Open Database

Information card for entry 8105400

Preview

Coordinates	8105400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N3 O5
Calculated formula	C16 H16 N3 O5
Title of publication	Crystal structure of 4-(3-(pyridin-3-yl)ureido)benzoic acid — adipic acid (2/1), C16H16N3O5
Authors of publication	Wu, Chong; Wu, Shou-Ting; Zhang, Qi-Long; Zou, Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1135 - 1136
a	9.6481 ± 0.0006 Å
b	10.0123 ± 0.0006 Å
c	10.1667 ± 0.0006 Å
α	116.68 ± 0.002°
β	113.268 ± 0.002°
γ	95.809 ± 0.002°
Cell volume	758.31 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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