Crystallography Open Database

Information card for entry 1571216

Preview

Coordinates	1571216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H74 Cl2 F6 O5 S10
Calculated formula	C100 H74 Cl2 F6 O5 S10
SMILES	s1c2c3sc(cc3)c3sc(C(c4c(C)cc(cc4C)C)=c4sc(=C(c5[s+]c(=C(c6c(cc(cc6C)C)C)c6sc(c7sc(c8sc(C(=c9sc(cc9)=C(c9[s+]c(=C(c%10c(cc(cc%10C)C)C)c1cc2)cc9)c1ccccc1)c1c(C)cc(cc1C)C)cc8)cc7)cc6)cc5)c1ccccc1)cc4)cc3.ClCCl.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].O.O
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	23.966 ± 0.008 Å
b	12.143 ± 0.004 Å
c	32.204 ± 0.012 Å
α	90°
β	99.057 ± 0.011°
γ	90°
Cell volume	9255 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.2413
Residual factor for significantly intense reflections	0.117
Weighted residual factors for significantly intense reflections	0.2736
Weighted residual factors for all reflections included in the refinement	0.3327
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	1571216.cif
290434	2024-03-12	cif/ Adding structures of 1571213, 1571214, 1571215, 1571216 via cif-deposit CGI script.	1571216.cif