Crystallography Open Database

Information card for entry 7714891

Preview

Coordinates	7714891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H47 Ga N2
Calculated formula	C40 H47 Ga N2
SMILES	[Ga]1([n]2c(ccc2=C(c2n1c(cc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(CC)CC
Title of publication	Easy access to strongly fluorescent higher homologues of BODIPY.
Authors of publication	Erlemeier, Lukas; Müller, Marius J; Stuhrmann, Gina; Dunaj, Tobias; Werncke, Gunnar; Chatterjee, Sangam; von Hänisch, Carsten
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	3
Pages of publication	887 - 893
a	8.254 ± 0.004 Å
b	14.62 ± 0.006 Å
c	14.709 ± 0.007 Å
α	89.79 ± 0.02°
β	74.07 ± 0.02°
γ	87.68 ± 0.02°
Cell volume	1705.4 ± 1.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0363
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
289535 (current)	2024-02-04	cif/ Updating files of 7714889, 7714890, 7714891, 7714892, 7714893, 7714894, 7714895 Original log message: Adding full bibliography for 7714889--7714895.cif.	7714891.cif
288664	2024-01-04	cif/ Adding structures of 7714889, 7714890, 7714891, 7714892, 7714893, 7714894, 7714895 via cif-deposit CGI script.	7714891.cif