Crystallography Open Database

Information card for entry 1549996

Preview

Coordinates	1549996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H46 O
Calculated formula	C58 H46 O
SMILES	O(c1c2c(c(c3c1C1c4ccccc4C3c3c1cccc3)C#Cc1cccc3cc4ccccc4cc13)C1c3ccccc3C2c2ccccc12)CCCCCCCC
Title of publication	Photomechanochromic <i>vs.</i> mechanochromic fluorescence of a unichromophoric bimodal molecular solid: multicolour fluorescence patterning.
Authors of publication	Hsu, Li-Yun; Maity, Subhendu; Matsunaga, Yuki; Hsu, Ying-Feng; Liu, Yi-Hung; Peng, Shie-Ming; Shinmyozu, Teruo; Yang, Jye-Shane
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	48
Pages of publication	8990 - 9001
a	11.7855 ± 0.0007 Å
b	9.0557 ± 0.0006 Å
c	38.491 ± 0.003 Å
α	90°
β	97.711 ± 0.007°
γ	90°
Cell volume	4070.8 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.1804
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2275
Weighted residual factors for all reflections included in the refinement	0.2878
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228769 (current)	2019-11-17	cif/ Updating files of 1549995, 1549996, 1549997 Original log message: Adding full bibliography for 1549995--1549997.cif.	1549996.cif
211282	2018-10-03	cif/ Adding structures of 1549995, 1549996, 1549997 via cif-deposit CGI script.	1549996.cif