Crystallography Open Database

Information card for entry 1506690

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Structure parameters

Formula	C30 H27 B P
Calculated formula	C30 H27 B P
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	8.138 ± 0.004 Å
b	16.833 ± 0.009 Å
c	16.975 ± 0.009 Å
α	90°
β	92.835 ± 0.003°
γ	90°
Cell volume	2323 ± 2 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	0.0623
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506690.cif
176729	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.	1506690.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506690.cif
50509	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506690 via cif-deposit CGI script.	1506690.cif