Crystallography Open Database

Information card for entry 1508034

Preview

Coordinates	1508034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H142 B2 N7 Na O8
Calculated formula	C126 H127 B2 N7 Na O8
SMILES	[Na]123([O]4[B]56Oc7ccc(cc7c7c4c(cc(c7)C(C)(C)C)c4cc(ccc4)c4cc(ccc4)c4c7[O]3[B]3(Oc8c(c7cc(c4)C(C)(C)C)cc(cc8)C(C)(C)C)Oc4ccc(cc4c4c([O]13)c(cc(c4)C(C)(C)C)c1cc(ccc1)c1cc(ccc1)c1c([O]25)c(cc(c1)C(C)(C)C)c1c(O6)ccc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)[N]#CC.[N+](C)(C)(C)Cc1ccccc1.N#CC.N#CC.CC#N.N#CC.CC#N
Title of publication	Ion-triggered spring-like motion of a double helicate accompanied by anisotropic twisting.
Authors of publication	Miwa, Kazuhiro; Furusho, Yoshio; Yashima, Eiji
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	6
Pages of publication	444 - 449
a	15.661 ± 0.002 Å
b	27.148 ± 0.004 Å
c	26.357 ± 0.004 Å
α	90°
β	95.726 ± 0.003°
γ	90°
Cell volume	11150 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.1006
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.2143
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
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.	1508034.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508034.cif
62580	2012-07-09	cif/ Adding structures of 1508034 via cif-deposit CGI script.	1508034.cif