Crystallography Open Database

Information card for entry 7125387

Preview

Coordinates	7125387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl0 F0 N4 O
Calculated formula	C46 H20 Cl3 F11 N2 O8
Title of publication	meso-Alkylidenyl dibenzihexaphyrins: synthesis and protonation studies.
Authors of publication	Hong, Seong-Jin; Dutta, Ranjan; Kumar, Ravi; He, Qing; Lynch, Vincent M.; Sessler, Jonathan L.; Lee, Chang-Hee
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
Journal volume	55
Journal issue	65
Pages of publication	9693 - 9696
a	12.9539 ± 0.0016 Å
b	14.4757 ± 0.0018 Å
c	14.725 ± 0.0018 Å
α	70.698 ± 0.003°
β	66.001 ± 0.003°
γ	67.022 ± 0.003°
Cell volume	2273.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237842 (current)	2019-11-24	cif/ Adding structures of 7125385, 7125386, 7125387, 7125388 via cif-deposit CGI script.	7125387.cif