Crystallography Open Database

Information card for entry 1569296

Preview

Coordinates	1569296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H81 F6 N6 O Sb
Calculated formula	C72 H81 F6 N6 O Sb
Title of publication	Substituent effects on paratropicity and diatropicity in π-extended hexapyrrolohexaazacoronene
Authors of publication	Takase, Masayoshi; Takata, Toranosuke; Oki, Kosuke; Mori, Shigeki; Uno, Hidemitsu
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	25
Pages of publication	7036 - 7043
a	43.9853 ± 0.0006 Å
b	47.129 ± 0.0006 Å
c	13.0964 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	27148.6 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1569296.html