Crystallography Open Database

Information card for entry 7247825

Preview

Coordinates	7247825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H82 Co2 N20 O30 P2
Calculated formula	C58 H82 Co2 N20 O30 P2
SMILES	[Co]([OH2])([OH2])([OH2])([OH2])([n]1ccc(/N=N/c2ccncc2)cc1)[n]1ccc(/N=N/c2ccncc2)cc1.[Co](OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)([OH2])([OH2])([OH2])([n]1ccc(/N=N/c2ccncc2)cc1)[n]1ccc(/N=N/c2ccncc2)cc1.P(=O)([O-])([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O.O.O.O.O.O.O.O
Title of publication	Mimic uracil–uracil base pairing: self-assembly and single crystal structure
Authors of publication	Zhang, Menglei; Li, Zhongkui; Zhu, Yanhong; Yan, Li; Zhong, Xue; Zhang, Yijie; Li, Ziyao; Bai, Yixiang; Li, Hui
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	261 - 267
a	11.7 ± 0.002 Å
b	31.93 ± 0.006 Å
c	11.774 ± 0.002 Å
α	90°
β	106.376 ± 0.007°
γ	90°
Cell volume	4220.1 ± 1.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
289457 (current)	2024-02-04	cif/ Updating files of 7247822, 7247823, 7247824, 7247825, 7247826 Original log message: Adding full bibliography for 7247822--7247826.cif.	7247825.cif
288022	2023-12-05	cif/ Adding structures of 7247822, 7247823, 7247824, 7247825, 7247826 via cif-deposit CGI script.	7247825.cif