Crystallography Open Database

Information card for entry 7038696

Preview

Coordinates	7038696.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 6
Chemical name	compound 6
Formula	C51 H66 Al B F2 N4 O4
Calculated formula	C51 H66 Al B F2 N4 O4
SMILES	[Al]123([N](=Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)CC[N]1=Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)Oc1ccc(cc1)C1=c2[n]([B](F)(F)n3c1ccc3)ccc2.O(CC)CC
Title of publication	Novel aluminum-BODIPY dyads: intriguing dual-emission via photoinduced energy transfer.
Authors of publication	Sohn, Changho; Jeong, Jisu; Lee, Ji Hye; Choi, Byung Hoon; Hwang, Hyonseok; Bae, Gyun-Tack; Lee, Kang Mun; Park, Myung Hwan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	13
Pages of publication	5825 - 5832
a	11.6723 ± 0.0016 Å
b	13.9091 ± 0.0016 Å
c	15.8713 ± 0.0019 Å
α	103.271 ± 0.007°
β	99.123 ± 0.008°
γ	91.663 ± 0.009°
Cell volume	2470.4 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
181642 (current)	2016-04-05	cif/ Updating files of 7038696, 7038697, 7038698 Original log message: Adding full bibliography for 7038696--7038698.cif.	7038696.cif
177273	2016-03-04	cif/ Adding structures of 7038696, 7038697, 7038698 via cif-deposit CGI script.	7038696.cif