Crystallography Open Database

Information card for entry 3000424

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Structure parameters

Formula	C6 H8 N3 O2
Calculated formula	C6 H8 N3 O2
Title of publication	Microcrystal electron diffraction (MicroED) structure determination of a mechanochemically synthesized co-crystal not affordable from solution crystallization
Authors of publication	Sasaki, Toshiyuki; Nakane, Takanori; Kawamoto, Akihiro; Nishizawa, Tomohiro; Kurisu, Genji
Journal of publication	CrystEngComm
Year of publication	2023
a	10.759 Å
b	5.2 Å
c	12.76 Å
α	90°
β	90.67°
γ	90°
Cell volume	713.832 Å³
Cell temperature	79 K
Ambient diffraction temperature	79 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	0.1822
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.299
Weighted residual factors for all reflections included in the refinement	0.3195
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electrons
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299470 (current)	2025-05-01	Adding XRDa links to published structures. cif/ (saulius@pterodaktilis)	3000424.cif
280265	2023-01-10	cif/ Updating files of 3000424 Original log message: Releasing structure 3000424 into public domain as published material.	3000424.cif
280125	2023-01-05	cif/ Updating files of 3000424 Original log message: Author list has been updated.	3000424.cif
279886	2022-12-14	cif/ Adding structures of 3000424 via cif-deposit CGI script.	3000424.cif