Crystallography Open Database

Information card for entry 3000606

Preview

Coordinates	3000606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 N2 O5
Calculated formula	C8 H10 N2 O5
Title of publication	Beyond serendipity: uncovering novel ratiometric urea-24DHBA cocrystals through mechanochemistry and MicroED
Authors of publication	Bania, Ankur; Gogoi, Diptajyoti; Kalita, Nabadeep; Nakane, Takanori; Kawamoto, Akihiro; Althubeiti, Khaled; Sasaki, Toshiyuki; Kurisu, Genji; Thakuria, Ranjit
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Pages of publication	16198 - 16201
a	6.9711 ± 0.0015 Å
b	11.059 ± 0.003 Å
c	31.307 ± 0.007 Å
α	90°
β	91.7 ± 0.02°
γ	90°
Cell volume	2412.5 ± 1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2208
Weighted residual factors for significantly intense reflections	0.4599
Goodness-of-fit parameter for all reflections included in the refinement	1.643
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
303470 (current)	2025-11-28	cif/ Updating files of 3000606 Original log message: Releasing structure 3000606 into public domain as published material by including journal information.	3000606.cif
300131	2025-06-19	cif/ Adding structures of 3000606 via cif-deposit CGI script.	3000606.cif