Crystallography Open Database

Information card for entry 1543015

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Structure parameters

Formula	C67 H86 Cl2 N4 O6
Calculated formula	C67 H86 Cl2 N4 O6
SMILES	ClCCl.O(c1c2cc3NCCN4CCNc5cc(Cc6cc(cc(Cc1c3)c6OC)C(C)(C)C)c(OC)c(c5)Cc1cc(cc(c1OC)Cc1cc(NCC4)cc(c1OC)Cc1cc(cc(c1OC)C2)C(C)(C)C)C(C)(C)C)C
Title of publication	Calix[6]azacryptand Ligand with a Sterically Protected Tren-Based Coordination Site for Metal Ions.
Authors of publication	Zahim, Sara; Wickramasinghe, Lasantha A.; Evano, Gwilherm; Jabin, Ivan; Schrock, Richard R.; Müller, Peter
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1570 - 1573
a	10.6524 ± 0.001 Å
b	11.9315 ± 0.0013 Å
c	23.654 ± 0.003 Å
α	96.938 ± 0.002°
β	95.935 ± 0.002°
γ	92.1575 ± 0.0019°
Cell volume	2964.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1291
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543015.cif
181406	2016-04-04	cif/ Adding structures of 1543015 via cif-deposit CGI script.	1543015.cif