Crystallography Open Database

Information card for entry 8104756

Preview

Coordinates	8104756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 N4 O4
Calculated formula	C24 H18 N4 O4
SMILES	O=C1N(CCc2cnccc2)C(=O)c2c1cc1c(c2)C(=O)N(C1=O)CCc1cccnc1
Title of publication	Crystal structure of 2,6-bis(2-(pyridin-3-yl)ethyl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone, C24H18N4O4
Authors of publication	Jeong, Yu Jeong; Park, Juhyeon; Min, Ahreum; Kim, Tae Ho; Choi, Myong Yong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	527 - 529
a	16.593 ± 0.0005 Å
b	5.7298 ± 0.0002 Å
c	20.8714 ± 0.0006 Å
α	90°
β	99.862 ± 0.001°
γ	90°
Cell volume	1955.02 ± 0.11 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0533
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
273693 (current)	2022-03-15	cif/ Adding structures of 8104756 via cif-deposit CGI script.	8104756.cif