Crystallography Open Database

Information card for entry 1555000

Preview

Coordinates	1555000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H44 B2 F4 N4 O6
Calculated formula	C38 H44 B2 F4 N4 O6
SMILES	[B]1(F)(F)n2c(c(cc2/C=C/c2ccc(cc2)OCCOCCOC)C)C=[N]2[B](n3c(C=[N]12)c(cc3/C=C/c1ccc(OCCOCCOC)cc1)C)(F)F
Title of publication	Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large Stokes Shifts.
Authors of publication	Huaulmé, Quentin; Mirloup, Antoine; Retailleau, Pascal; Ziessel, Raymond
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2246 - 2249
a	9.7881 ± 0.0002 Å
b	13.2333 ± 0.0004 Å
c	16.5195 ± 0.0011 Å
α	67.596 ± 0.005°
β	77.669 ± 0.006°
γ	72.069 ± 0.005°
Cell volume	1870.86 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0875
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238265 (current)	2019-11-24	cif/ Adding structures of 1555000 via cif-deposit CGI script.	1555000.cif