Crystallography Open Database

Information card for entry 7249356

Preview

Coordinates	7249356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O4 S
Calculated formula	C16 H16 O4 S
Title of publication	Photoinduced irreversible transformation from elastic to bent brittle crystals: importance of the reaction pathway in the irreversibility of the molecular movement
Authors of publication	Munthikkot, Shilpa; Tothadi, Srinu; Joseph, Sumy
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	42
Pages of publication	6065 - 6074
a	25.2752 ± 0.0012 Å
b	4.1184 ± 0.0002 Å
c	14.1008 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1467.8 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296457 (current)	2024-12-06	cif/ Updating files of 7249356 Original log message: Adding full bibliography for 7249356.cif.	7249356.cif
294799	2024-09-20	cif/ Adding structures of 7249356 via cif-deposit CGI script.	7249356.cif