Crystallography Open Database

Information card for entry 7230605

Preview

Coordinates	7230605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N6 O8
Calculated formula	C22 H18 N6 O8
Title of publication	Multicomponent solids of uracil derivatives ‒ orotic and isoorotic acids
Authors of publication	Kumar, Vineet; Goswami, Pramod Kumar; Thaimattam, Ram; Ramanan, Arunachalam
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	25
Pages of publication	3490
a	4.8211 ± 0.0014 Å
b	9.065 ± 0.003 Å
c	12.47 ± 0.004 Å
α	74.963 ± 0.006°
β	88.26 ± 0.006°
γ	89.779 ± 0.006°
Cell volume	526.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.1169
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.1747
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229033 (current)	2019-11-17	cif/ Updating files of 7230605, 7230606, 7230607, 7230608, 7230609, 7230610, 7230611, 7230612, 7230613, 7230614 Original log message: Adding full bibliography for 7230605--7230614.cif.	7230605.cif
207736	2018-05-11	cif/ Adding structures of 7230605, 7230606, 7230607, 7230608, 7230609, 7230610, 7230611, 7230612, 7230613, 7230614 via cif-deposit CGI script.	7230605.cif