Crystallography Open Database

Information card for entry 7125385

Preview

Coordinates	7125385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H31 Cl3 N2 O4 S
Calculated formula	C53 H31 Cl3 N2 O4 S
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	11.9568 ± 0.0007 Å
b	12.3682 ± 0.0008 Å
c	14.6936 ± 0.001 Å
α	109.732 ± 0.006°
β	92.669 ± 0.005°
γ	92.147 ± 0.005°
Cell volume	2039.9 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1232
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2358
Weighted residual factors for all reflections included in the refinement	0.2528
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	7125385.cif