Crystallography Open Database

Information card for entry 1506828

Preview

Coordinates	1506828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 B N O2
Calculated formula	C33 H28 B N O2
SMILES	O1[B]([O]=C(C=C1c1ccc2ccccc2c1)c1ccc(N(C)C)cc1)(c1ccccc1)c1ccccc1
Title of publication	Probing Triplet State Properties of Organic Chromophores via Design and Synthesis of Os(II)-Diketonate Complexes: The Triplet State Intramolecular Charge Transfer
Authors of publication	Yu, Jen-Kan; Cheng, Yi-Ming; Hu, Ya-Hui; Chou, Pi-Tai; Chen, Yao-Lun; Lee, Shin-Wun; Chi, Yun
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2004
Journal volume	108
Journal issue	52
Pages of publication	19908
a	10.4104 ± 0.0005 Å
b	9.5076 ± 0.0005 Å
c	26.2207 ± 0.0013 Å
α	90°
β	95.623 ± 0.001°
γ	90°
Cell volume	2582.8 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1585
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.2356
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1506828.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506828.cif
51467	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506828 via cif-deposit CGI script.	1506828.cif