Crystallography Open Database

Information card for entry 1505769

Preview

Coordinates	1505769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H62 N2 O3
Calculated formula	C72 H60 N2 O3
SMILES	[O-]C(=O)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.[NH+](=C(N[C@H](C)c1ccccc1)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)[C@H](C)c1ccccc1.c1ccccc1.O
Title of publication	Temperature-Driven Switching of Helical Chirality of Poly[(4-carboxyphenyl)acetylene] Induced by a Single Amidine Enantiomer and Memory of the Diastereomeric Macromolecular Helicity
Authors of publication	Hasegawa, Takashi; Morino, Kazuhide; Tanaka, Yoshie; Katagiri, Hiroshi; Furusho, Yoshio; Yashima, Eiji
Journal of publication	Macromolecules
Year of publication	2006
Journal volume	39
Journal issue	2
Pages of publication	482
a	10.4158 ± 0.0008 Å
b	22.2961 ± 0.0016 Å
c	24.9796 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5801.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1505769.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505769.cif
47724	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505769 via cif-deposit CGI script.	1505769.cif