Crystallography Open Database

Information card for entry 7242797

Preview

Coordinates	7242797.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2ECN
Formula	C33 H22 N2 O2
Calculated formula	C33 H22 N2 O2
SMILES	O(c1ccc(cc1)C#N)C(=O)c1ccc(/C=C(c2ccc(C#Cc3ccc(cc3)CC)cc2)\C#N)cc1
Title of publication	Mechano-induced photoluminescence colour change in an alkyltolane-terminated cyanostilbene
Authors of publication	Kondo, Mizuho; Morita, Yuya; Nishida, Jun-ichi; Kawase, Takeshi; Kawatsuki, Nobuhiro
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5869 - 5875
a	24.8541 ± 0.0011 Å
b	6.7596 ± 0.0003 Å
c	15.6816 ± 0.0006 Å
α	90°
β	104.869 ± 0.004°
γ	90°
Cell volume	2546.35 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1206
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
297561 (current)	2025-02-01	cif/7 Fixing Z values and formulae	7242797.cif
268689	2021-09-06	cif/ Updating files of 7242797 Original log message: Adding full bibliography for 7242797.cif.	7242797.cif
265059	2021-05-09	cif/ Adding structures of 7242797 via cif-deposit CGI script.	7242797.cif