Crystallography Open Database

Information card for entry 4132714

Preview

Coordinates	4132714.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C210 H178 Cr12 N26 O68
Calculated formula	C210 H178 Cr12 N26 O68
SMILES	C12c3cc4c(cc3)[nH]c3c4cc(cc3)C3=[O][Cr]456([Cr]78(O3)([O]=C(c3cc9c%10cc(C%11=[O][Cr]%12%13%14([O]=C%15c%16cc%17c(cc%16)[nH]c%16c%17cc(cc%16)C%16=[O][Cr]%17%18%19([Cr]%20%21([O]=C(c%22cc%23c%24cc(C%25=[O][Cr]%26%27(O1)([O]=C1O[Cr]%26([O]=2)(O%25)([O]=CN(C)C)[O]=C(c2cc%25c%26cc(C%28=[O][Cr]%29%30%31([O]=C(O[Cr]%29(O%28)([O]=C(c%28cc%29c([nH]c%32c%29cc(cc%32)C(=[O]5)O7)cc%28)O%30)([O]=C(c5cc7c%28cc(C(=[O]%19)O%21)ccc%28[nH]c7cc5)O%31)[OH2])c5cc7c%19cc(C(O%12)=[O][Cr]%13(O%15)(O%11)([O]=C(c%11cc%12c%13cc(C%15=[O][Cr]%21%28%29([O]=C(O[Cr]%21(O%15)([O]=C(c%15cc%21c([nH]c%30c%21cc(cc%30)C(O%18)=[O]%20)cc%15)O%28)([OH2])[O]=C(c%15cc%18c%20cc(C(O6)=[O]8)ccc%20[nH]c%18cc%15)O%29)c6cc8c%15cc1ccc%15[nH]c8cc6)[O]=CN(C)C)ccc%13[nH]c%12cc%11)O%14)[O]=CN(C)C)ccc%19[nH]c7cc5)[O]=CN(C)C)ccc%26[nH]c%25cc2)O%27)[OH2])ccc%24[nH]c%23cc%22)O%17)([O]=CN(C)C)O%16)[OH2])[OH2])ccc%10[nH]c9cc3)O4)[O]=CN(C)C)[OH2].C(=O)N(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.C(=O)N(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
Title of publication	Methane Storage in Paddlewheel-Based Porous Coordination Cages.
Authors of publication	Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	36
Pages of publication	11153 - 11157
a	21.4077 ± 0.0011 Å
b	21.9786 ± 0.0011 Å
c	22.0259 ± 0.0012 Å
α	115.221 ± 0.001°
β	116.928 ± 0.001°
γ	90.438 ± 0.001°
Cell volume	8096.3 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0959
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132714.cif
242635	2019-11-26	cif/ Adding structures of 4132714 via cif-deposit CGI script.	4132714.cif