Crystallography Open Database

Information card for entry 3000591

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Structure parameters

Formula	Ca H O4 P
Calculated formula	Ca H O4 P
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	6.618 Å
b	6.892 Å
c	6.98 Å
α	76.15°
β	83.82°
γ	88.42°
Cell volume	307.313 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0586
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
301394 (current)	2025-07-29	cif/ Updating files of 3000591 Original log message: Releasing structure 3000591 into public domain as published material.	3000591.cif
297919	2025-02-28	cif/ Adding structures of 3000591 via cif-deposit CGI script.	3000591.cif