Crystallography Open Database

Information card for entry 7709584

Preview

Coordinates	7709584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H219 K3 Mg3 N12 O6
Calculated formula	C138 H219 K3 Mg3 N12 O6
SMILES	C1(=C(C)N(c2c(cccc2C(C)C)C(C)C)[Mg]2(N1c1c(cccc1C(C)C)C(C)C)NC(=C(CCC)C#[N][Mg]1(N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)NC(=C(CCC)C#[N][Mg]1(N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)NC(=C(CCC)C#[N]2)CCCC)CCCC)CCCC)C.C1CCC[O]1[K][O]1CCCC1.C1CCC[O]1[K][O]1CCCC1.C1CCC[O]1[K][O]1CCCC1
Title of publication	Assembly of metallo-macrocycles through reductive C–C coupling of alkylnitriles by an Mg–Mg-bonded compound
Authors of publication	Xue, Yujie; Wang, Jijiang; Shi, Yalei; Xu, Wenhua; Zhao, Yanxia; Wu, Biao; Yang, Xiao-Juan
Journal of publication	Dalton Transactions
Year of publication	2022
a	29.376 ± 0.008 Å
b	21.502 ± 0.006 Å
c	23.225 ± 0.007 Å
α	90°
β	95.674 ± 0.01°
γ	90°
Cell volume	14598 ± 7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.18 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
273044 (current)	2022-02-20	cif/ Adding structures of 7709582, 7709583, 7709584 via cif-deposit CGI script.	7709584.cif