Crystallography Open Database

Information card for entry 7127250

Preview

Coordinates	7127250.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	carbatriphyrin[3.1.1] fused monomer
Formula	C47 H31 F5 N2 O
Calculated formula	C47 H31 F5 N2 O
SMILES	Fc1c(/C2=C3/Nc4c(C3=O)cc3cc(cc(c3c4c3cccc(c4ccccc4/C(=c4\nc2cc4)c2c(cc(cc2C)C)C)c3)C)C)c(F)c(F)c(F)c1F
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	10.4374 ± 0.0007 Å
b	13.2672 ± 0.0008 Å
c	16.3284 ± 0.0012 Å
α	71.893 ± 0.006°
β	73.259 ± 0.007°
γ	69.076 ± 0.006°
Cell volume	1967.1 ± 0.3 Å³
Cell temperature	113 ± 20 K
Ambient diffraction temperature	113 ± 20 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1577
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.2694
Weighted residual factors for all reflections included in the refinement	0.3064
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7127250.cif
260690	2021-01-07	cif/ Updating files of 7127249, 7127250 Original log message: Adding full bibliography for 7127249--7127250.cif.	7127250.cif
256443	2020-09-16	cif/ Adding structures of 7127249, 7127250 via cif-deposit CGI script.	7127250.cif