Crystallography Open Database

Information card for entry 4002685

Preview

Coordinates	4002685.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(py3tren)AlCoOPh
Chemical name	(py3tren)AlCoOPh
Formula	C27 H29 Al Co N7 O
Calculated formula	C27 H29 Al Co N7 O
SMILES	[Co]123([Al]456N(CC[N]6(CCN4c4cccc[n]34)CCN5c3[n]1cccc3)c1[n]2cccc1)Oc1ccccc1
Title of publication	Installing Heterobimetallic Cobalt‒Aluminum Single Sites on a Metal Organic Framework Support
Authors of publication	Thompson, Anthony B.; Pahls, Dale R.; Bernales, Varinia; Gallington, Leighanne C.; Malonzo, Camille D.; Webber, Thomas; Tereniak, Stephen J.; Wang, Timothy C.; Desai, Sai Puneet; Li, Zhanyong; Kim, In Soo; Gagliardi, Laura; Penn, R. Lee; Chapman, Karena W.; Stein, Andreas; Farha, Omar K.; Hupp, Joseph T.; Martinson, Alex B. F.; Lu, Connie C.
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	18
Pages of publication	6753
a	10.724 ± 0.002 Å
b	15.309 ± 0.003 Å
c	15.309 Å
α	90°
β	90°
γ	90°
Cell volume	2513.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
186905 (current)	2016-10-04	cif/ Adding structures of 4002682, 4002683, 4002684, 4002685 via cif-deposit CGI script.	4002685.cif