Crystallography Open Database

Information card for entry 1570539

Preview

Coordinates	1570539.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	6.0394 ± 0.0008 Å
b	10.3207 ± 0.0013 Å
c	16.801 ± 0.002 Å
α	101.124 ± 0.007°
β	92.18 ± 0.006°
γ	101.408 ± 0.007°
Cell volume	1004.1 ± 0.2 Å³
Cell temperature	305.15 K
Ambient diffraction temperature	305.15 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	0.1284
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.2133
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	1570539.cif
288228	2023-12-12	cif/ Adding structures of 1570536, 1570537, 1570538, 1570539, 1570540, 1570541, 1570542, 1570543 via cif-deposit CGI script.	1570539.cif