Crystallography Open Database

Information card for entry 7061164

Preview

Coordinates	7061164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H24 O
Calculated formula	C35 H24 O
SMILES	O1c2cc3C4c5ccccc5C(c5c4cccc5)c3cc2C=CC1(c1ccccc1)c1ccccc1
Title of publication	Homoconjugation in triptycenes: an inquiry through photochromism
Authors of publication	Jana, Kanyashree; Moorthy, Jarugu Narasimha
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	3
Pages of publication	1416 - 1422
a	8.858 ± 0.004 Å
b	14.662 ± 0.006 Å
c	18.902 ± 0.008 Å
α	90°
β	102.093 ± 0.013°
γ	90°
Cell volume	2400.4 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1746
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.2308
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation probe	x-ray
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
272739 (current)	2022-02-04	cif/ Updating files of 7061164 Original log message: Adding full bibliography for 7061164.cif.	7061164.cif
271595	2021-12-23	cif/ Adding structures of 7061164 via cif-deposit CGI script.	7061164.cif