Crystallography Open Database

Information card for entry 1567278

Preview

Coordinates	1567278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H52 O10
Calculated formula	C35 H52 O10
SMILES	CC(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)CCC(=O)C(C(=O)C)(C)C)(C)C)(C)C)(C)C)(C)C
Title of publication	Determination of the critical chain length for macromolecular crystallization using structurally flexible polyketones
Authors of publication	Ide, Yuki; Manabe, Yumehiro; Inaba, Yuya; Kinoshita, Yusuke; Pirillo, Jenny; Hijikata, Yuh; Yoneda, Tomoki; Shivakumar, Kilingaru I.; Tanaka, Saki; Asakawa, Hitoshi; Inokuma, Yasuhide
Journal of publication	Chemical Science
Year of publication	2022
a	10.4486 ± 0.0003 Å
b	8.0259 ± 0.0002 Å
c	41.6406 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3491.96 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1381
Residual factor for significantly intense reflections	0.1315
Weighted residual factors for significantly intense reflections	0.4029
Weighted residual factors for all reflections included in the refinement	0.412
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276798 (current)	2022-07-23	cif/ Adding structures of 1567278, 1567279 via cif-deposit CGI script.	1567278.cif