Crystallography Open Database

Information card for entry 1506689

Preview

Coordinates	1506689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 B P
Calculated formula	C30 H30 B P
SMILES	P1(c2c(cc(cc2C)C)C)c2ccccc2B(c2c1cccc2)c1c(cc(cc1C)C)C
Title of publication	Dibenzophosphaborin: a hetero-pi-conjugated molecule with fluorescent properties based on intramolecular charge transfer between phosphorus and boron atoms.
Authors of publication	Agou, Tomohiro; Kobayashi, Junji; Kawashima, Takayuki
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	20
Pages of publication	4373 - 4376
a	8.583 ± 0.004 Å
b	18.449 ± 0.008 Å
c	15.254 ± 0.007 Å
α	90 ± 0.0017°
β	95.9348 ± 0.0018°
γ	90 ± 0.0017°
Cell volume	2402.5 ± 1.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1506689.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506689.cif
50508	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506689 via cif-deposit CGI script.	1506689.cif