Crystallography Open Database

Information card for entry 7712860

Preview

Coordinates	7712860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H49 Ca N5 Se
Calculated formula	C38 H49 Ca N5 Se
SMILES	[Se]([Ca]123([N](=C(C=C(N1CC[N]3(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1c(c3[n]2cccc3)cccc1)Cc1ccccc1
Title of publication	A 2,2’-Bipyridyl Calcium Complex: Synthesis, Structure and Reactivity Studies
Authors of publication	Wu, Lingfeng; Wang, Zhenghui; Liu, Yumiao; Chen, Liang; Ren, Wenshan
Journal of publication	Dalton Transactions
Year of publication	2023
a	22.5884 ± 0.0003 Å
b	18.63906 ± 0.00018 Å
c	19.03955 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	8016.16 ± 0.15 Å³
Cell temperature	192 ± 3 K
Ambient diffraction temperature	192 ± 3 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282834 (current)	2023-04-26	cif/ Adding structures of 7712858, 7712859, 7712860, 7712861, 7712862, 7712863, 7712864 via cif-deposit CGI script.	7712860.cif