Crystallography Open Database

Information card for entry 4037489

Preview

Coordinates	4037489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H36 B3 F6 N7
Calculated formula	C52 H36 B3 F6 N7
SMILES	[B]1(F)([n]2c(c3ccc(C)cc3)cc(c3ccc(C4=c5[n]([B](F)(F)n6cccc46)ccc5)cc3)c2=Nc2n1c(c1ccc(C)cc1)cc2c1ccc(C2=c3[n]([B](F)(F)n4cccc24)ccc3)cc1)F
Title of publication	Synthesis and Properties of Covalently Linked AzaBODIPY-BODIPY Dyads and AzaBODIPY-(BODIPY)<sub>2</sub> Triads.
Authors of publication	Kumar, Sunit; Thorat, Kishor G.; Ravikanth, Mangalampalli
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	13
Pages of publication	6568 - 6577
a	21.6776 ± 0.001 Å
b	25.114 ± 0.011 Å
c	9.141 ± 0.004 Å
α	90°
β	99.182 ± 0.006°
γ	90°
Cell volume	4913 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	0.878
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236239 (current)	2019-11-24	cif/ Adding structures of 4037489 via cif-deposit CGI script.	4037489.cif