Crystallography Open Database

Information card for entry 7063395

Preview

Coordinates	7063395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H38 O3
Calculated formula	C54 H38 O3
Title of publication	Tuning the photochromism of indeno-fused 2H-naphthopyrans using steric spirocyclic groups
Authors of publication	Wei, Ruiqi; Zhou, Ruiyuan; Shen, Ripei; Han, Jie
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	35
Pages of publication	15352 - 15357
a	11.6774 ± 0.0003 Å
b	12.0992 ± 0.0003 Å
c	14.8445 ± 0.0004 Å
α	88.277 ± 0.002°
β	72.382 ± 0.002°
γ	71.54 ± 0.002°
Cell volume	1891.08 ± 0.09 Å³
Cell temperature	298 ± 1 K
Ambient diffraction temperature	298 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295316 (current)	2024-10-06	cif/ Updating files of 7063395 Original log message: Adding full bibliography for 7063395.cif.	7063395.cif
294048	2024-08-08	cif/ Adding structures of 7063395 via cif-deposit CGI script.	7063395.cif