Crystallography Open Database

Information card for entry 1570538

Preview

Coordinates	1570538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O3
Calculated formula	C21 H26 N2 O3
Title of publication	Negative to positive axial thermal expansion switching of an organic crystal: contribution to multistep photoactuation.
Authors of publication	Hasebe, Shodai; Hagiwara, Yuki; Ueno, Takashi; Asahi, Toru; Koshima, Hideko
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	3
Pages of publication	1088 - 1097
a	6.0399 ± 0.0007 Å
b	10.3202 ± 0.0011 Å
c	16.7772 ± 0.0018 Å
α	101.178 ± 0.007°
β	92.181 ± 0.006°
γ	101.469 ± 0.007°
Cell volume	1002.25 ± 0.19 Å³
Cell temperature	296.75 K
Ambient diffraction temperature	296.75 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	0.1222
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2019
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289431 (current)	2024-02-04	cif/ Updating files of 1570536, 1570537, 1570538, 1570539, 1570540, 1570541, 1570542, 1570543 Original log message: Adding full bibliography for 1570536--1570543.cif.	1570538.cif
288228	2023-12-12	cif/ Adding structures of 1570536, 1570537, 1570538, 1570539, 1570540, 1570541, 1570542, 1570543 via cif-deposit CGI script.	1570538.cif