Crystallography Open Database

Information card for entry 7705121

Preview

Coordinates	7705121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O4
Calculated formula	C17 H19 N O4
SMILES	C(=O)(c1ccnc(c1)C12C[C@H]3CC(C1)(C[C@H](C3)C2)C(=O)O)O.C(=O)(c1ccnc(c1)C12C[C@@H]3CC(C1)(C[C@@H](C3)C2)C(=O)O)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	14.9191 ± 0.0002 Å
b	7.4925 ± 0.0001 Å
c	13.0292 ± 0.0002 Å
α	90°
β	94.062 ± 0.001°
γ	90°
Cell volume	1452.76 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
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	0.035
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7705121.cif
255281	2020-08-13	cif/ Adding structures of 7705120, 7705121, 7705122, 7705123, 7705124, 7705125, 7705126, 7705127, 7705128, 7705129 via cif-deposit CGI script.	7705121.cif