Crystallography Open Database

Information card for entry 7160143

Preview

Coordinates	7160143.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Calixcorrole
Chemical name	Pyrrolizinofluorene-Embedded Dithiacalixcorrole
Formula	C57 H40 N2 O2 S3
Calculated formula	C57 H40 N2 O2 S3
Title of publication	Pyrrolizinofluorene-embedded dithiacalixcorrole(1.0.<i>1</i>.<i>1</i>)s.
Authors of publication	Varak, Pooja; Ravikanth, Mangalampalli
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	40
Pages of publication	8125 - 8132
a	11.9857 ± 0.0009 Å
b	13.2787 ± 0.0008 Å
c	13.8288 ± 0.001 Å
α	100.139 ± 0.005°
β	90.991 ± 0.006°
γ	94.836 ± 0.005°
Cell volume	2157.7 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2117
Weighted residual factors for all reflections included in the refinement	0.2464
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
296695 (current)	2024-12-06	cif/ Updating files of 7160143 Original log message: Adding full bibliography for 7160143.cif.	7160143.cif
294789	2024-09-19	cif/ Adding structures of 7160143 via cif-deposit CGI script.	7160143.cif