Crystallography Open Database

Information card for entry 1506859

Preview

Coordinates	1506859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75.69 H63.38 Cl3.38 I2 O2
Calculated formula	C75.69 H63.38 Cl3.38 I2 O2
Title of publication	Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Authors of publication	Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
Journal of publication	Macromolecules
Year of publication	2004
Journal volume	37
Journal issue	22
Pages of publication	8212
a	12.56 ± 0.0016 Å
b	12.9515 ± 0.0017 Å
c	23.031 ± 0.003 Å
α	84.628 ± 0.003°
β	81.298 ± 0.002°
γ	76.837 ± 0.002°
Cell volume	3599.2 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1866
Residual factor for significantly intense reflections	0.1695
Weighted residual factors for significantly intense reflections	0.3945
Weighted residual factors for all reflections included in the refinement	0.4056
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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.	1506859.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506859.cif
51497	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506859 via cif-deposit CGI script.	1506859.cif