Crystallography Open Database

Information card for entry 1513276

Preview

Coordinates	1513276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 B10 I2
Calculated formula	C14 H8 B10 I2
SMILES	c1(ccc(cc1)I)[C]1234[C]567(c8ccc(cc8)I)[BH]891[BH]1%103[BH]3%118[BH]869[BH]697[BH]725[BH]256[BH]417[BH]%1032[BH]%11895
Title of publication	Emission via Aggregation of Alternating Polymers witho-Carborane andp-Phenylene−Ethynylene Sequences
Authors of publication	Kokado, Kenta; Chujo, Yoshiki
Journal of publication	Macromolecules
Year of publication	2009
Journal volume	42
Journal issue	5
Pages of publication	1418
a	16.681 ± 0.003 Å
b	17.818 ± 0.003 Å
c	27.628 ± 0.005 Å
α	90°
β	104.62 ± 0.007°
γ	90°
Cell volume	7946 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513276.cif
99197	2014-01-30	cif/ Adding structures of 1513276 via cif-deposit CGI script.	1513276.cif