Crystallography Open Database

Information card for entry 7120794

7120793 << 7120794 >> 7120795

Preview

Coordinates	7120794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H77 N4 O12
Calculated formula	C66 H72 N4 O12
SMILES	c12OCCOCCOC/C=C/COCCOCCOc3ccc(cc3)c3[nH]c(cc3)C=c3ccc(c(cc2)cc1)n3
Title of publication	Synthesis of a Bodipy [2]Catenane using the Chemistry of Bis(dipyrrinato)metal Complexes
Authors of publication	Nişanci, Bilal; Sahinoglu, Sinem; Tuner, Esra; Arık, Mustafa; Kani, İbrahim; DASTAN, ARIF; Bozdemir, Özgür Altan
Journal of publication	Chem. Commun.
Year of publication	2017
a	10.2021 ± 0.0013 Å
b	13.5171 ± 0.0016 Å
c	22.158 ± 0.002 Å
α	97.286 ± 0.007°
β	92.829 ± 0.007°
γ	104.793 ± 0.007°
Cell volume	2919.9 ± 0.6 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2471
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.2199
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7120794.cif
202037	2017-10-17	cif/ Adding structures of 7120794, 7120795 via cif-deposit CGI script.	7120794.cif