Crystallography Open Database

Information card for entry 4519368

4519367 << 4519368 >> 4519369

Preview

Coordinates	4519368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O2
Calculated formula	C11 H10 O2
SMILES	C1(=O)OCCC\1=C/c1ccccc1
Title of publication	Scale-Dependent Photosalience and Topotactic Reaction of Microcrystalline Benzylidenebutyrolactone Determined by Electron Microscopy and Electron Diffraction
Authors of publication	Hipwell, Vince M.; Zee, Chih-Te; Rodriguez, Jose; Garcia-Garibay, Miguel A.
Journal of publication	Crystal Growth & Design
Year of publication	2022
Journal volume	22
Journal issue	3
Pages of publication	1533 - 1537
a	10.83 ± 0.002 Å
b	5.86 ± 0.0012 Å
c	13.42 ± 0.003 Å
α	90°
β	108.32 ± 0.02°
γ	90°
Cell volume	808.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.2688
Residual factor for significantly intense reflections	0.2226
Weighted residual factors for significantly intense reflections	0.5329
Weighted residual factors for all reflections included in the refinement	0.5647
Goodness-of-fit parameter for all reflections included in the refinement	2.211
Diffraction radiation wavelength	0.97918 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302124 (current)	2025-09-12	cif/4 and cif/7: Fixing Z values and formulae	4519368.cif
273275	2022-03-03	cif/ Adding structures of 4519368 via cif-deposit CGI script.	4519368.cif