Crystallography Open Database

Information card for entry 7131052

Preview

Coordinates	7131052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H23 F50 N S10
Calculated formula	C110 H20 F50 S10
SMILES	s1c2C(=c3sc(=C(c4sc(C(=c5sc(=C(c6sc(C(=c7sc(=C(c8sc(C(=c9sc(=C(c%10sc(C(=c%11sc(=C(c1cc2)c1c(F)c(F)c(F)c(F)c1F)cc%11)c1c(F)c(F)c(F)c(F)c1F)cc%10)c1c(F)c(F)c(F)c(F)c1F)cc9)c1c(F)c(F)c(F)c(F)c1F)cc8)c1c(F)c(F)c(F)c(F)c1F)cc7)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F)cc5)c1c(F)c(F)c(F)c(F)c1F)cc4)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Topoisomers and aromaticity of a redox active 50π core-modified isophlorinoid.
Authors of publication	Udaya, Hosahalli S.; Basavarajappa, Ashokkumar; Gopalakrishna, Tullimilli Y.; Anand, Venkataramanarao G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
a	22.655 ± 0.003 Å
b	31.011 ± 0.004 Å
c	33.67 ± 0.004 Å
α	90°
β	109.552 ± 0.003°
γ	90°
Cell volume	22291 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.2194
Residual factor for significantly intense reflections	0.1213
Weighted residual factors for significantly intense reflections	0.3069
Weighted residual factors for all reflections included in the refinement	0.3842
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279629 (current)	2022-11-30	cif/ Adding structures of 7131049, 7131050, 7131051, 7131052 via cif-deposit CGI script.	7131052.cif