Crystallography Open Database

Information card for entry 1506404

Preview

Coordinates	1506404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 B N2
Calculated formula	C20 H23 B N2
SMILES	[B]1([n]2cccc2=C(c2n1ccc2)c1c(cc(cc1C)C)C)(C)C
Title of publication	Structural control of the photodynamics of boron-dipyrrin complexes.
Authors of publication	Kee, Hooi Ling; Kirmaier, Christine; Yu, Lianhe; Thamyongkit, Patchanita; Youngblood, W. Justin; Calder, Matthew E.; Ramos, Lavoisier; Noll, Bruce C.; Bocian, David F.; Scheidt, W. Robert; Birge, Robert R.; Lindsey, Jonathan S.; Holten, Dewey
Journal of publication	The journal of physical chemistry. B
Year of publication	2005
Journal volume	109
Journal issue	43
Pages of publication	20433 - 20443
a	16.8983 ± 0.0004 Å
b	13.5687 ± 0.0003 Å
c	7.4844 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1716.08 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506404.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506404.cif
50285	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506400, 1506401, 1506402, 1506403, 1506404 via cif-deposit CGI script.	1506404.cif