Crystallography Open Database

Information card for entry 1568129

Preview

Coordinates	1568129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 N2
Calculated formula	C44 H44 N2
SMILES	n1c2ccccc2c2c(c1[C@@H](CC)CCCC)c1ccc3c4c1c(c2)ccc4cc1c3c(nc2ccccc12)[C@H](CC)CCCC
Title of publication	Angularly fused diaza-dinaphthopyrenes: regio-selective synthesis, crystal structures and isomer-dependent mechanochromic fluorescent properties.
Authors of publication	Kou, Yan; Li, Guangwu; Han, Yi; Li, Mengwei; Wang, Tingting; Qu, Zhiyu; Chen, Yulan
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	3
Pages of publication	668 - 674
a	7.4324 ± 0.0005 Å
b	14.6018 ± 0.0014 Å
c	16.6369 ± 0.0014 Å
α	109.684 ± 0.008°
β	98.078 ± 0.007°
γ	93.683 ± 0.007°
Cell volume	1671.1 ± 0.3 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 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	0.1649
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.2223
Weighted residual factors for all reflections included in the refinement	0.2772
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
281400 (current)	2023-03-04	cif/ Updating files of 1568129, 1568130 Original log message: Adding full bibliography for 1568129--1568130.cif.	1568129.cif
279917	2022-12-16	cif/ Adding structures of 1568129, 1568130 via cif-deposit CGI script.	1568129.cif