Crystallography Open Database

Information card for entry 7224952

Preview

Coordinates	7224952.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	korol
Formula	C39 H15 Cl4 F15 N4
Calculated formula	C39 H15 Cl4 F15 N4
SMILES	ClCCl.ClCCl.Fc1c(F)c(F)c(F)c(C2c3ccc(n3)=C(c3c(F)c(F)c(F)c(F)c3F)c3[nH]c(c4[nH]c(cc4)C(=c4[nH]c=2cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c1F
Title of publication	Chiral crystals from porphyrinoids possessing a very low racemization barrier
Authors of publication	Śniechowska, Justyna; Paluch, Piotr; Bujacz, Grzegorz; Górecki, Marcin; Frelek, Jadwiga; Gryko, Daniel T.; Potrzebowski, Marek J.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	20
Pages of publication	3561
a	7.2006 ± 0.0001 Å
b	16.7077 ± 0.0001 Å
c	30.1005 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3621.25 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0246
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
185237 (current)	2016-08-07	cif/ Updating files of 7224951, 7224952 Original log message: Adding full bibliography for 7224951--7224952.cif.	7224952.cif
182212	2016-04-20	cif/ Adding structures of 7224951, 7224952 via cif-deposit CGI script.	7224952.cif