Crystallography Open Database

Information card for entry 4027222

Preview

Coordinates	4027222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 B F2 N2 O4
Calculated formula	C33 H35 B F2 N2 O4
SMILES	[B]1(F)(F)[n]2c(c(c(c2=C(c2n1c(c(c2C)CC)C)c1ccc(cc1)C(=O)OC(C(=O)OC)c1ccccc1)C)CC)C
Title of publication	Carbonyl Derivatives of Boradiazaindacene via Catalytic CO Insertion
Authors of publication	Gilles Ulrich; Alexandre Haefele; Pascal Retailleau; Raymond Ziessel
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5036 - 5048
a	7.702 ± 0.002 Å
b	11.706 ± 0.003 Å
c	17.463 ± 0.005 Å
α	106.33 ± 0.008°
β	96.692 ± 0.005°
γ	92.331 ± 0.005°
Cell volume	1496.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1309
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2305
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027222.cif
81294	2013-04-15	cif/ Adding structures of 4027222 via cif-deposit CGI script.	4027222.cif