Crystallography Open Database

Information card for entry 7044275

Preview

Coordinates	7044275.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	no
Chemical name	salt of deprotonated triphenylcorrole with cryptand sodium cations, o-dichlobenzene solvate
Formula	C58 H63 Cl N6 Na O6
Calculated formula	C58 H63 Cl N6 Na O6
SMILES	C1C[O]2[Na]34567[O]8CCN(CC[O]4CC[O]5CC[N]7(CC[O]3CC8)CC[O]16)CC2.c1(Cl)ccccc1Cl.[nH]1c2ccc1C(c1ccccc1)=c1nc(C(=c3[nH]c(=C(c4[n-]c2cc4)c2ccccc2)cc3)c2ccccc2)cc1
Title of publication	Solid state structures and properties of free-base 5, 10, 15-triphenylcorrole (TPCor) anions obtained by deprotonation and reduction. Effective magnetic coupling of spins in (Cp*2Cr+)(H+){H2TPCor(.2-)}.C6H4Cl2
Authors of publication	Konarev, Dmitri V.; Karimov, Dmitry R.; Khasanov, Salavat S.; Shestakov, Alexander F.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
Journal of publication	Dalton Trans.
Year of publication	2017
a	13.0302 ± 0.0002 Å
b	18.0323 ± 0.0003 Å
c	21.3928 ± 0.0004 Å
α	90°
β	96.142 ± 0.002°
γ	90°
Cell volume	4997.69 ± 0.15 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
201018 (current)	2017-09-19	cif/ Adding structures of 7044274, 7044275 via cif-deposit CGI script.	7044275.cif