Crystallography Open Database

Information card for entry 1552127

Preview

Coordinates	1552127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N6 Na O5
Calculated formula	C20 H18 N6 Na O5
SMILES	C(#N)c1c(C#N)nc2c(n1)nc1cc3c(cc1n2)[O]1[Na]245[O]3CC[O]2CC[O]4CC[O]5CC1
Title of publication	One-dimensional single-helix coordination polymer self-assembled by a crown-ether appended-N-heteroacene radical anion.
Authors of publication	Isoda, Kyosuke; Takahashi, Hinako; Mutoh, Yuichiro; Hoshino, Norihisa; Akutagawa, Tomoyuki
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	35
Pages of publication	13125 - 13129
a	15.823 ± 0.006 Å
b	7.751 ± 0.003 Å
c	16.592 ± 0.007 Å
α	90°
β	97.807 ± 0.006°
γ	90°
Cell volume	2016 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1188
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
224488 (current)	2019-11-08	cif/ Updating files of 1552127, 1552128 Original log message: Adding full bibliography for 1552127--1552128.cif.	1552127.cif
217225	2019-07-24	cif/ Adding structures of 1552127, 1552128 via cif-deposit CGI script.	1552127.cif