Crystallography Open Database

Information card for entry 7250087

Preview

Coordinates	7250087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H18 N6
Calculated formula	C30 H18 N6
Title of publication	Yellow and red polymorphic co-crystals of phenyl-substituted pyrazinacene and naphthalene via π-hole⋯π interactions
Authors of publication	Nakada, Kazushi; Richards, Gary J.; Hori, Akiko
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	14
Pages of publication	2064 - 2069
a	14.0115 ± 0.0015 Å
b	7.1139 ± 0.0007 Å
c	24.401 ± 0.003 Å
α	90°
β	102.624 ± 0.004°
γ	90°
Cell volume	2373.4 ± 0.5 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 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	0.0633
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
298845 (current)	2025-04-05	cif/ Updating files of 7250087, 7250088 Original log message: Adding full bibliography for 7250087--7250088.cif.	7250087.cif
298363	2025-03-11	cif/ Adding structures of 7250087, 7250088 via cif-deposit CGI script.	7250087.cif