Crystallography Open Database

Information card for entry 1554618

Preview

Coordinates	1554618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 B10 I
Calculated formula	C17 H21 B10 I
SMILES	[C]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[CH]291[BH]168[B]734(I)[BH]5%1121)Cc1c2ccccc2cc2ccccc12
Title of publication	Efficient blue light emitting materials based on m-carborane-anthracene dyads. Structure, photophysics and bioimaging studies.
Authors of publication	Chaari, Mahdi; Kelemen, Zsolt; Choquesillo-Lazarte, Duane; Gaztelumendi, Nerea; Teixidor, Francesc; Viñas, Clara; Nogués, Carme; Núñez, Rosario
Journal of publication	Biomaterials science
Year of publication	2019
Journal volume	7
Journal issue	12
Pages of publication	5324 - 5337
a	9.319 ± 0.0008 Å
b	11.7553 ± 0.0006 Å
c	18.5808 ± 0.0012 Å
α	90°
β	94.913 ± 0.003°
γ	90°
Cell volume	2028 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0634
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
237823 (current)	2019-11-24	cif/ Adding structures of 1554616, 1554617, 1554618 via cif-deposit CGI script.	1554618.cif