Crystallography Open Database

Information card for entry 7120795

7120794 << 7120795 >> 7120796

Preview

Coordinates	7120795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H70 N4 O12 Zn
Calculated formula	C66 H70 N4 O12 Zn
SMILES	[Zn]12(n3c4c5ccc(OCCOCCOCC=CCOCCOCCOc6ccc(c7[n]1c(cc7)=Cc3cc4)cc6)cc5)n1c3c4ccc(OCCOCCOCC=CCOCCOCCOc5ccc(c6[n]2c(cc6)=Cc1cc3)cc5)cc4
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	18.408 ± 0.01 Å
b	18.785 ± 0.011 Å
c	19.624 ± 0.008 Å
α	100.94 ± 0.05°
β	107.83 ± 0.05°
γ	106.54 ± 0.04°
Cell volume	5901 ± 6 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 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	0.3462
Residual factor for significantly intense reflections	0.184
Weighted residual factors for significantly intense reflections	0.3056
Weighted residual factors for all reflections included in the refinement	0.3937
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7120795.cif
202037	2017-10-17	cif/ Adding structures of 7120794, 7120795 via cif-deposit CGI script.	7120795.cif