Crystallography Open Database

Information card for entry 7227480

Preview

Coordinates	7227480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 B F2 N5 O2
Calculated formula	C36 H24 B F2 N5 O2
SMILES	c1(cc(c2n1[B]([n]1c(c(cc1c1c(cccc1)OC)c1ccc(cc1)C#N)=N2)(F)F)c1ccc(cc1)C#N)c1ccccc1OC
Title of publication	AzaBODIPY based coordination polymers
Authors of publication	Mazel, Antoine; Baudron, Stéphane A.; Hosseini, Mir Wais
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	897
a	16.9698 ± 0.0008 Å
b	12.9677 ± 0.0007 Å
c	13.8541 ± 0.0008 Å
α	90°
β	108.953 ± 0.002°
γ	90°
Cell volume	2883.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1289
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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