Crystallography Open Database

Information card for entry 1548054

Preview

Coordinates	1548054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 N
Calculated formula	C27 H19 N
SMILES	N1(c2c(cccc2)C(c2c1cccc2)=C1c2c(cccc2)c2c1cccc2)C
Title of publication	A fluorenylidene-acridane that becomes dark in color upon grinding - ground state mechanochromism by conformational change.
Authors of publication	Suzuki, Tsuyoshi; Okada, Hiroshi; Nakagawa, Takafumi; Komatsu, Kazuki; Fujimoto, Chikako; Kagi, Hiroyuki; Matsuo, Yutaka
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	2
Pages of publication	475 - 482
a	7.379 ± 0.006 Å
b	22.716 ± 0.016 Å
c	9.381 ± 0.007 Å
α	90°
β	111.14 ± 0.02°
γ	90°
Cell volume	1466.6 ± 1.9 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/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.1217
Weighted residual factors for significantly intense reflections	0.3147
Weighted residual factors for all reflections included in the refinement	0.3149
Goodness-of-fit parameter for all reflections included in the refinement	1.838
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
228727 (current)	2019-11-17	cif/ Updating files of 1548053, 1548054, 1548055, 1548056 Original log message: Adding full bibliography for 1548053--1548056.cif.	1548054.cif
203200	2017-11-15	cif/ Adding structures of 1548053, 1548054, 1548055, 1548056 via cif-deposit CGI script.	1548054.cif