Crystallography Open Database

Information card for entry 7247516

Preview

Coordinates	7247516.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-3-(anthracen-9-yl)-2-(naphthalen-2-yl)acrylonitrile
Formula	C27 H17 N
Calculated formula	C27 H17 N
SMILES	N#C/C(=C\c1c2ccccc2cc2ccccc12)c1cc2ccccc2cc1
Title of publication	Anthracene–naphthylacetonitrile fluorescent isomers and Cl/H substituent dependent molecular packing, solid-state fluorescence and mechanofluorochromism
Authors of publication	Ravi, Sasikala; Priyadharshini, Prakash; Karthikeyan, Subramanian; Pannipara, Mehboobali; Al-Sehemi, Abdullah G.; Madhu, Vedichi; Moon, Dohyun; Anthony, Savarimuthu Philip
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	45
Pages of publication	6303 - 6309
a	20.818 ± 0.004 Å
b	5.388 ± 0.0011 Å
c	17.241 ± 0.003 Å
α	90°
β	107.1 ± 0.03°
γ	90°
Cell volume	1848.4 ± 0.7 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0577
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.63 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288804 (current)	2024-01-06	cif/ Updating files of 7247514, 7247515, 7247516 Original log message: Adding full bibliography for 7247514--7247516.cif.	7247516.cif
286991	2023-10-17	cif/ Adding structures of 7247514, 7247515, 7247516 via cif-deposit CGI script.	7247516.cif