Crystallography Open Database

Information card for entry 7127249

Preview

Coordinates	7127249.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	carbatriphyrin fused dimer
Formula	C94 H64 F10 N4
Calculated formula	C94 H64 F10 N4
Title of publication	PtCl<sub>2</sub> mediated peripheral transformation of carbatriphyrin(3.1.1) into a <i>meso</i>-fused β-β' dimer and its monomer analogue.
Authors of publication	Murugavel, M.; Adinarayana, B.; Das, Mainak; Peruncheralathan, S.; Palepu, Narasinga Rao; Srinivasan, A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12809 - 12812
a	24.2592 ± 0.0006 Å
b	14.9349 ± 0.0006 Å
c	21.0144 ± 0.0005 Å
α	90°
β	90.863 ± 0.002°
γ	90°
Cell volume	7612.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2422
Weighted residual factors for all reflections included in the refinement	0.2506
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
260690 (current)	2021-01-07	cif/ Updating files of 7127249, 7127250 Original log message: Adding full bibliography for 7127249--7127250.cif.	7127249.cif
256443	2020-09-16	cif/ Adding structures of 7127249, 7127250 via cif-deposit CGI script.	7127249.cif