Crystallography Open Database

Information card for entry 1548169

Preview

Coordinates	1548169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N7 O8 Zn
Calculated formula	C16 H17 N7 O8 Zn
SMILES	[Zn]12([n]3cccn3c3cc(C(=O)OCCCC)cc([n]13)n1ccc[n]21)(ON(=O)=O)ON(=O)=O
Title of publication	Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex
Authors of publication	Sheng-Qun Su; Takashi Kamachi; Zi-Shuo Yao; You-Gui Huang; Yoshihito Shiota; Kazunari Yoshizawa; Nobuaki Azuma; Yuji Miyazaki; Motohiro Nakano; Goro Maruta; Sadamu Takeda; Soonchul Kang; Shinji Kanegawa; Osamu Sato
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	8810
a	9.801 ± 0.002 Å
b	27.12 ± 0.005 Å
c	7.7592 ± 0.0016 Å
α	90°
β	101.09 ± 0.03°
γ	90°
Cell volume	2023.9 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0804
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
203487 (current)	2017-11-23	cif/ Adding structures of 1548169 via cif-deposit CGI script.	1548169.cif