Crystallography Open Database

Information card for entry 3000590

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Structure parameters

Formula	C16 H16 O8
Calculated formula	C16 H16 O8
Title of publication	Application of multiple small-wedge synchrotron crystallography for post-reaction structural characterization of a stimuli-responsive small-molecule crystal
Authors of publication	Sasaki, Toshiyuki; Nakane, Takanori; Takimoto, Kazuyoshi; Ichiyanagi, Kouhei; Mori, Yuki; Baba, Seiki; Sakai, Naoki; Kurisu, Genji; Miyata, Mikiji; Uno, Takahiro; Itoh, Takahito
Journal of publication	Bulletin of the Chemical Society of Japan
Year of publication	2025
Journal volume	98
a	8.7562 ± 0.0016 Å
b	6.8045 ± 0.001 Å
c	12.4297 ± 0.0019 Å
α	90°
β	101.633 ± 0.015°
γ	90°
Cell volume	725.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	3
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	0.0938
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301393 (current)	2025-07-29	cif/ Updating files of 3000590 Original log message: Releasing structure 3000590 into public domain as published material.	3000590.cif
300017	2025-06-09	cif/ Updating files of 3000590 Original log message: The structure was re-refined with the inclusion of unit cell parameter ESDs.	3000590.cif
297918	2025-02-28	cif/ Adding structures of 3000590 via cif-deposit CGI script.	3000590.cif