Crystallography Open Database

Information card for entry 7023450

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Structure parameters

Formula	C11 H11 B F2 N2 O
Calculated formula	C11 H11 B F2 N2 O
SMILES	[B]1(F)(F)[n]2cccc2=C(OCC)c2n1ccc2
Title of publication	Donor-acceptor meso-alkynylated ferrocenyl BODIPYs: synthesis, structure, and properties.
Authors of publication	Misra, Rajneesh; Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	37
Pages of publication	13658 - 13666
a	7.7544 ± 0.0003 Å
b	11.5491 ± 0.0006 Å
c	12.78 ± 0.0005 Å
α	89.693 ± 0.004°
β	72.353 ± 0.003°
γ	78.713 ± 0.004°
Cell volume	1067.79 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7023450.cif
179939	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34.	7023450.cif
118240	2014-06-27	cif/7 Fixing a few Z/formula values	7023450.cif
90540	2013-11-18	cif/ Adding structures of 7023448, 7023449, 7023450 via cif-deposit CGI script.	7023450.cif