Crystallography Open Database

Information card for entry 7160030

Preview

Coordinates	7160030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H68 Cl3 N5 O5
Calculated formula	C55 H68 Cl3 N5 O5
Title of publication	N-Confused strapped calix[4]pyrrole: the missing member of calix[4]pyrrole chemistry.
Authors of publication	Roy, Anik; Halder, Dibakar; Patra, Ashoke Kumar; Frontera, Antonio; Saha, Indrajit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	41
Pages of publication	8249 - 8254
a	12.252 ± 0.003 Å
b	13.066 ± 0.004 Å
c	17.157 ± 0.005 Å
α	103.8 ± 0.009°
β	93.677 ± 0.008°
γ	104.184 ± 0.008°
Cell volume	2564 ± 1.3 Å³
Cell temperature	160.03 K
Ambient diffraction temperature	160.03 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	0.1041
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1861
Weighted residual factors for all reflections included in the refinement	0.2195
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
296665 (current)	2024-12-06	cif/ Updating files of 7160030, 7160031 Original log message: Adding full bibliography for 7160030--7160031.cif.	7160030.cif
293319	2024-07-09	cif/ Adding structures of 7160030, 7160031 via cif-deposit CGI script.	7160030.cif