Crystallography Open Database

Information card for entry 1571174

Preview

Coordinates	1571174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H26 O
Calculated formula	C45 H26 O
SMILES	O=C(c1ccc(c2c3ccc4cccc5c4c3c(cc5)cc2)cc1)c1ccc(cc1)c1ccc2c3c1ccc1c3c(cc2)ccc1
Title of publication	Regulable high-contrast mechanofluorochromic enhancement behaviour based on substituent effects.
Authors of publication	Yang, Guang; Zhao, Wen-Xuan; Cao, Jing-Yi; Xue, Zeng-Min; Lin, Hong-Tao; Chen, Shu-Hai; Yamato, Takehiko; Redshaw, Carl; Wang, Chuan-Zeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	29
Pages of publication	3966 - 3969
a	8.7621 ± 0.0008 Å
b	10.6742 ± 0.0011 Å
c	16.727 ± 0.0018 Å
α	80.613 ± 0.003°
β	82.954 ± 0.003°
γ	70.163 ± 0.003°
Cell volume	1448.1 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0856
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
291499 (current)	2024-05-05	cif/ Updating files of 1571174 Original log message: Adding full bibliography for 1571174.cif.	1571174.cif
290393	2024-03-08	cif/ Adding structures of 1571174 via cif-deposit CGI script.	1571174.cif