Crystallography Open Database

Information card for entry 1571213

Preview

Coordinates	1571213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H20 F20 O4 S6
Calculated formula	C68 H20 F20 O4 S6
SMILES	c1cc2c3ccc(C(=c4oc(=c5oc(cc5)=C(c5sc(cc5)c5ccc(c6ccc(C(=c7oc(cc7)=c7oc(cc7)=C(c7sc(c1s2)cc7)c1c(F)c(F)c(F)c(F)c1F)c1c(c(F)c(F)c(F)c1F)F)s6)s5)c1c(F)c(F)c(F)c(F)c1F)cc4)c1c(F)c(F)c(F)c(c1F)F)s3
Title of publication	Open shell (4<i>n</i> + 2)π and closed shell 4<i>n</i>π planar core-modified decaphyrins.
Authors of publication	Shukla, Pragati; Ambhore, Madan D.; Anand, Venkataramanarao G.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	16
Pages of publication	6022 - 6027
a	18.288 ± 0.004 Å
b	24.723 ± 0.005 Å
c	6.9501 ± 0.0015 Å
α	90°
β	92.813 ± 0.006°
γ	90°
Cell volume	3138.6 ± 1.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1754
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
291571 (current)	2024-05-05	cif/ Updating files of 1571213, 1571214, 1571215, 1571216 Original log message: Adding full bibliography for 1571213--1571216.cif.	1571213.cif
290434	2024-03-12	cif/ Adding structures of 1571213, 1571214, 1571215, 1571216 via cif-deposit CGI script.	1571213.cif