Crystallography Open Database

Information card for entry 4001288

Preview

Coordinates	4001288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H28 Br N O
Calculated formula	C14 H28 Br N O
SMILES	CC1(C)C[C@@H]2C[C@@](C1)(C)C[N+]12CCCC1.[Br-].O.CC1(C)C[C@H]2C[C@](C1)(C)C[N+]12CCCC1.[Br-].O
Title of publication	Pure Silica Large Pore Zeolite ITQ-7: Synthetic Strategies, Structure-Directing Effects, and Control and Nature of Structural Disorder
Authors of publication	Villaescusa, L. A.; Díaz, I.; Barrett, P. A.; Nair, S.; LLoris-Cormano, J. M.; Martínez-Mañez, R.; Tsapatsis, M.; Liu, Z.; Terasaki, O.; Camblor, M. A.
Journal of publication	Chemistry of Materials
Year of publication	2007
Journal volume	19
Journal issue	7
Pages of publication	1601
a	8.1795 ± 0.0015 Å
b	14.494 ± 0.003 Å
c	26.543 ± 0.004 Å
α	90°
β	97.8 ± 0.013°
γ	90°
Cell volume	3117.7 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1037
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for all reflections	0.1958
Weighted residual factors for significantly intense reflections	0.1425
Goodness-of-fit parameter for all reflections	1.085
Goodness-of-fit parameter for significantly intense reflections	1.109
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001288.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001288.cif
45157	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4001288 via cif-deposit CGI script.	4001288.cif