Crystallography Open Database

Information card for entry 4031927

4031926 << 4031927 >> 4031928

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Structure parameters

Formula	C26 H38 Br2 N4 O
Calculated formula	C26 H38 Br2 N4 O
SMILES	c1(ccc(cc1)C)C[N+]12CCN3CC[N+]4(CCN(CC1)[C@H]2[C@H]34)Cc1ccc(cc1)C.[Br-].[Br-].O.c1(ccc(cc1)C)C[N+]12CCN3CC[N+]4(CCN(CC1)[C@@H]2[C@@H]34)Cc1ccc(cc1)C.[Br-].[Br-].O
Title of publication	Mono- and Bis-Alkylation of Glyoxal-Bridged Tetraazamacrocycles Using Mechanochemistry.
Authors of publication	Abdulwahaab, Bassim H.; Burke, Benjamin P.; Domarkas, Juozas; Silversides, Jon D.; Prior, Timothy J.; Archibald, Stephen J.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	890 - 898
a	14.54 ± 0.0009 Å
b	10.1743 ± 0.0008 Å
c	18.1427 ± 0.0011 Å
α	90°
β	102.778 ± 0.005°
γ	90°
Cell volume	2617.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1519
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.2221
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031927.cif
177264	2016-03-04	cif/ Adding structures of 4031927 via cif-deposit CGI script.	4031927.cif