Crystallography Open Database

Information card for entry 7125386

Preview

Coordinates	7125386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.89 H33.78 Cl0 F8.89 N3.56 O10.67
Calculated formula	C72.8889 H33.7778 F8.88889 N3.55556 O10.6667
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	20.1536 ± 0.0004 Å
b	20.1536 ± 0.0004 Å
c	55.493 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	22539.5 ± 1 Å³
Cell temperature	99.97 ± 0.16 K
Ambient diffraction temperature	99.97 ± 0.16 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.1311
Weighted residual factors for significantly intense reflections	0.3318
Weighted residual factors for all reflections included in the refinement	0.3889
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	7125386.cif