Crystallography Open Database

Information card for entry 7129063

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Coordinates	7129063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H56 F10 N6
Calculated formula	C70 H56 F10 N6
Title of publication	Planar hexaphyrin-like macrocycles turning into bis-BODIPYs with box-shaped structures exhibiting excitonic coupling.
Authors of publication	Kalaiselvan, Arumugam; Dhamija, Shaina; Aswathi, Chakrapani; De, Arijit K.; Gokulnath, Sabapathi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	87
Pages of publication	11485 - 11488
a	12.713 ± 0.007 Å
b	16.637 ± 0.008 Å
c	17.026 ± 0.013 Å
α	94.06 ± 0.04°
β	105.49 ± 0.05°
γ	104.83 ± 0.03°
Cell volume	3317 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.195
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.2808
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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