Crystallography Open Database

Information card for entry 7706485

Preview

Coordinates	7706485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H7 F5 N2 O2
Calculated formula	C17 H7 F5 N2 O2
SMILES	Fc1c(C(c2[nH]c(cc2)C=O)=c2nc(C=O)cc2)c(F)c(F)c(F)c1F
Title of publication	Synthesis and complexes of a constrained-cavity Schiff-base dipyrrin macrocycle.
Authors of publication	van Rees, Karlotta; Love, Jason B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	5
Pages of publication	1610 - 1613
a	32.738 ± 0.002 Å
b	32.738 ± 0.002 Å
c	7.492 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	6954 ± 0.8 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
262618 (current)	2021-03-05	cif/ Updating files of 7706485, 7706486, 7706487, 7706488, 7706489 Original log message: Adding full bibliography for 7706485--7706489.cif.	7706485.cif
261179	2021-01-24	cif/ Adding structures of 7706485, 7706486, 7706487, 7706488, 7706489 via cif-deposit CGI script.	7706485.cif