Crystallography Open Database

Information card for entry 7705127

Preview

Coordinates	7705127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N O4
Calculated formula	C18 H21 N O4
SMILES	C(=O)(C12C[C@H]3C[C@@H](C1)CC(C3)(C2)c1ccc(cn1)C(=O)OC)O.C(=O)(C12C[C@@H]3C[C@H](C1)CC(C3)(C2)c1ccc(cn1)C(=O)OC)O
Title of publication	Formation of a robust, double-walled LiMOF from an L-shaped di-substituted N-heterocyclic adamantane-based ligand.
Authors of publication	Houlihan, Joanna C. C.; Moratti, Stephen C.; Hanton, Lyall R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	34
Pages of publication	12009 - 12017
a	6.7879 ± 0.0003 Å
b	8.9771 ± 0.0004 Å
c	12.624 ± 0.0007 Å
α	80.567 ± 0.004°
β	89.039 ± 0.004°
γ	82.821 ± 0.004°
Cell volume	752.9 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
256110 (current)	2020-09-06	cif/ Updating files of 7705120, 7705121, 7705122, 7705123, 7705124, 7705125, 7705126, 7705127, 7705128, 7705129 Original log message: Adding full bibliography for 7705120--7705129.cif.	7705127.cif
255281	2020-08-13	cif/ Adding structures of 7705120, 7705121, 7705122, 7705123, 7705124, 7705125, 7705126, 7705127, 7705128, 7705129 via cif-deposit CGI script.	7705127.cif